lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridin-2-yl]methylamino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid;hydroxide

C95H94BBr2LiN10O15 — CID 158143663

IUPAClithium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridin-2-yl]methylamino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid;hydroxide
SMILESCCOC(=O)Cc1ccccc1N(C)C(=O)c1cc(-c2cccc(CN)c2)c2c(n1)CC=C2.CCOC(=O)Cc1ccccc1N(C)C(=O)c1cc(Br)c2c(n1)CC=C2.CCOC(=O)c1cccc(N)c1.NCc1cccc(-c2cc(CNc3ccccc3CC(=O)O)nc3c2C=CC3)c1.O=C(O)c1cc(Br)c2c(n1)CC=C2.OB(O)c1ccccc1.[Li+].[OH-]
InChIInChI=1S/C27H27N3O3.C24H23N3O2.C20H19BrN2O3.C9H6BrNO2.C9H11NO2.C6H7BO2.Li.H2O/c1-3-33-26(31)15-20-9-4-5-13-25(20)30(2)27(32)24-16-22(21-11-7-12-23(21)29-24)19-10-6-8-18(14-19)17-28;25-14-16-5-3-7-17(11-16)21-13-19(27-23-10-4-8-20(21)23)15-26-22-9-2-1-6-18(22)12-24(28)29;1-3-26-19(24)11-13-7-4-5-10-18(13)23(2)20(25)17-12-15(21)14-8-6-9-16(14)22-17;10-6-4-8(9(12)13)11-7-3-1-2-5(6)7;1-2-12-9(11)7-4-3-5-8(10)6-7;8-7(9)6-4-2-1-3-5-6;;/h4-11,13-14,16H,3,12,15,17,28H2,1-2H3;1-9,11,13,26H,10,12,14-15,25H2,(H,28,29);4-8,10,12H,3,9,11H2,1-2H3;1-2,4H,3H2,(H,12,13);3-6H,2,10H2,1H3;1-5,8-9H;;1H2/q;;;;;;+1;/p-1
InChIKeyFUGFHRWBDSFRHB-UHFFFAOYSA-M
MW1793.41 g/mol
LogP11.72
Rot. Bonds23

About lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridin-2-yl]methylamino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid;hydroxide

lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridin-2-yl]methylamino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid;hydroxide (PubChem CID 158143663) has the molecular formula C95H94BBr2LiN10O15 and a molecular weight of 1793.41 g/mol. Its IUPAC name is lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridin-2-yl]methylamino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid;hydroxide.

Molecular Properties

Compound Namelithium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridin-2-yl]methylamino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid;hydroxide
PubChem CID158143663
Molecular FormulaC95H94BBr2LiN10O15
Molecular Weight1793.41 g/mol
Exact Mass1790.55
IUPAC Namelithium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridin-2-yl]methylamino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid;hydroxide
SMILESCCOC(=O)Cc1ccccc1N(C)C(=O)c1cc(-c2cccc(CN)c2)c2c(n1)CC=C2.CCOC(=O)Cc1ccccc1N(C)C(=O)c1cc(Br)c2c(n1)CC=C2.CCOC(=O)c1cccc(N)c1.NCc1cccc(-c2cc(CNc3ccccc3CC(=O)O)nc3c2C=CC3)c1.O=C(O)c1cc(Br)c2c(n1)CC=C2.OB(O)c1ccccc1.[Li+].[OH-]
InChIInChI=1S/C27H27N3O3.C24H23N3O2.C20H19BrN2O3.C9H6BrNO2.C9H11NO2.C6H7BO2.Li.H2O/c1-3-33-26(31)15-20-9-4-5-13-25(20)30(2)27(32)24-16-22(21-11-7-12-23(21)29-24)19-10-6-8-18(14-19)17-28;25-14-16-5-3-7-17(11-16)21-13-19(27-23-10-4-8-20(21)23)15-26-22-9-2-1-6-18(22)12-24(28)29;1-3-26-19(24)11-13-7-4-5-10-18(13)23(2)20(25)17-12-15(21)14-8-6-9-16(14)22-17;10-6-4-8(9(12)13)11-7-3-1-2-5(6)7;1-2-12-9(11)7-4-3-5-8(10)6-7;8-7(9)6-4-2-1-3-5-6;;/h4-11,13-14,16H,3,12,15,17,28H2,1-2H3;1-9,11,13,26H,10,12,14-15,25H2,(H,28,29);4-8,10,12H,3,9,11H2,1-2H3;1-2,4H,3H2,(H,12,13);3-6H,2,10H2,1H3;1-5,8-9H;;1H2/q;;;;;;+1;/p-1
InChIKeyFUGFHRWBDSFRHB-UHFFFAOYSA-M
XLogP11.72
TPSA406.23 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001793.41
LogP ≤ 511.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridin-2-yl]methylamino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid;hydroxide with MolForge

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Related Compounds

sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetic acid;1-chloro-5H-cyclopenta[c]pyridine-3-carboxylic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(1-chloro-5H-cyclopenta[c]pyridine-3-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride
CID 159084964
sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetic acid;1-chloro-5H-cyclopenta[c]pyridine-3-carboxylic acid;ethyl 2-[2-[[1-[3-(aminomethyl)phenyl]-5H-cyclopenta[c]pyridine-3-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(1-chloro-5H-cyclopenta[c]pyridine-3-carbonyl)amino]phenyl]acetate;methane;hydroxide;hydrochloride
CID 159730421
lithium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]amino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride
CID 161638074
N-[2-amino-1-(3-methylphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carbonyl]amino]-2-(3-methylphenyl)ethyl]carbamate;methyl 4-bromopyridine-2-carboxylate;4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxylic acid;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole
CID 163738567
lithium;1-bromo-8-methylnaphthalene;N-[(2R)-1-(dimethylamino)propan-2-yl]-7-(8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;(2R)-1-N,1-N-dimethylpropane-1,2-diamine;ethyl 7-(8-methylnaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;ethyl 4-piperidin-1-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxylate;methane;bis(7-(8-methylnaphthalen-1-yl)-4-piperidin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid);7-(8-methylnaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;prop-2-enoyl prop-2-enoate;hydroxide
CID 167605435
lithium;1-bromo-8-methylnaphthalene;bis(4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid);4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;1-(cyclopentylmethyl)pyrrolidine;ethyl 4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;ethyl 4-[(3S)-3-(cyanomethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxylate;methane;2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6,8-dihydro-5H-1,7-naphthyridin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl prop-2-enoate;hydroxide
CID 167662144
lithium;1-bromonaphthalene;ethyl 7-naphthalen-1-yl-4-piperidin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate;ethyl 4-piperidin-1-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxylate;methane;bis(7-naphthalen-1-yl-4-piperidin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid);7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid;7-naphthalen-1-yl-4-(4-prop-2-enoylpiperazin-1-yl)-N-(2-pyrrolidin-1-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;prop-2-enoyl prop-2-enoate;2-pyrrolidin-1-ylethanamine;hydroxide
CID 167680266

Frequently Asked Questions

What is the IUPAC name of lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridin-2-yl]methylamino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid;hydroxide?
The IUPAC name of lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridin-2-yl]methylamino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid;hydroxide (CID 158143663) is lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridin-2-yl]methylamino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid;hydroxide.
What is the SMILES notation for lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridin-2-yl]methylamino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid;hydroxide?
The canonical SMILES for lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridin-2-yl]methylamino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid;hydroxide is CCOC(=O)Cc1ccccc1N(C)C(=O)c1cc(-c2cccc(CN)c2)c2c(n1)CC=C2.CCOC(=O)Cc1ccccc1N(C)C(=O)c1cc(Br)c2c(n1)CC=C2.CCOC(=O)c1cccc(N)c1.NCc1cccc(-c2cc(CNc3ccccc3CC(=O)O)nc3c2C=CC3)c1.O=C(O)c1cc(Br)c2c(n1)CC=C2.OB(O)c1ccccc1.[Li+].[OH-].
What is the InChIKey of lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridin-2-yl]methylamino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid;hydroxide?
The InChIKey is FUGFHRWBDSFRHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27N3O3.C24H23N3O2.C20H19BrN2O3.C9H6BrNO2.C9H11NO2.C6H7BO2.Li.H2O/c1-3-33-26(31)15-20-9-4-5-13-25(20)30(2)27(32)24-16-22(21-11-7-12-23(21)29-24)19-10-6-8-18(14-19)17-28;25-14-16-5-3-7-17(11-16)21-13-19(27-23-10-4-8-20(21)23)15-26-22-9-2-1-6-18(22)12-24(28)29;1-3-26-19(24)11-13-7-4-5-10-18(13)23(2)20(25)17-12-15(21)14-8-6-9-16(14)22-17;10-6-4-8(9(12)13)11-7-3-1-2-5(6)7;1-2-12-9(11)7-4-3-5-8(10)6-7;8-7(9)6-4-2-1-3-5-6;;/h4-11,13-14,16H,3,12,15,17,28H2,1-2H3;1-9,11,13,26H,10,12,14-15,25H2,(H,28,29);4-8,10,12H,3,9,11H2,1-2H3;1-2,4H,3H2,(H,12,13);3-6H,2,10H2,1H3;1-5,8-9H;;1H2/q;;;;;;+1;/p-1.
What are the key properties of lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridin-2-yl]methylamino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid;hydroxide?
lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridin-2-yl]methylamino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid;hydroxide has a molecular weight of 1793.41 g/mol, XLogP of 11.72, 23 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridin-2-yl]methylamino]phenyl]acetic acid;4-bromo-7H-cyclopenta[b]pyridine-2-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-7H-cyclopenta[b]pyridine-2-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(4-bromo-7H-cyclopenta[b]pyridine-2-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid;hydroxide is sourced from PubChem (CID 158143663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).