acetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid

C106H106ClN11O20 — CID 157210072

IUPACacetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid
SMILESCC(=O)OC(C)=O.CC(C)(C)OC(=O)Nc1ccccc1CC(=O)c1ccc2nc(N3CCCCC3)ccc2c1.COC(=O)c1ccc2[nH]c(=O)ccc2c1.COC(=O)c1ccc2c(ccc[n+]2[O-])c1.COC(=O)c1ccc2nc(Cl)ccc2c1.COC(=O)c1ccc2nc(N3CCCCC3)ccc2c1.COC(=O)c1ccc2ncccc2c1.O=C(O)c1ccc2nc(N3CCCCC3)ccc2c1
InChIInChI=1S/C27H31N3O3.C16H18N2O2.C15H16N2O2.C11H8ClNO2.2C11H9NO3.C11H9NO2.C4H6O3/c1-27(2,3)33-26(32)29-22-10-6-5-9-19(22)18-24(31)21-11-13-23-20(17-21)12-14-25(28-23)30-15-7-4-8-16-30;1-20-16(19)13-5-7-14-12(11-13)6-8-15(17-14)18-9-3-2-4-10-18;18-15(19)12-4-6-13-11(10-12)5-7-14(16-13)17-8-2-1-3-9-17;1-15-11(14)8-2-4-9-7(6-8)3-5-10(12)13-9;1-15-11(14)8-2-4-9-7(6-8)3-5-10(13)12-9;1-15-11(13)9-4-5-10-8(7-9)3-2-6-12(10)14;1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10;1-3(5)7-4(2)6/h5-6,9-14,17H,4,7-8,15-16,18H2,1-3H3,(H,29,32);5-8,11H,2-4,9-10H2,1H3;4-7,10H,1-3,8-9H2,(H,18,19);2-6H,1H3;2-6H,1H3,(H,12,13);2-7H,1H3;2-7H,1H3;1-2H3
InChIKeyARUFFERMWAJOQS-UHFFFAOYSA-N
MW1889.52 g/mol
LogP19.30
Rot. Bonds13

About acetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid

acetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid (PubChem CID 157210072) has the molecular formula C106H106ClN11O20 and a molecular weight of 1889.52 g/mol. Its IUPAC name is acetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid.

Molecular Properties

Compound Nameacetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid
PubChem CID157210072
Molecular FormulaC106H106ClN11O20
Molecular Weight1889.52 g/mol
Exact Mass1887.73
IUPAC Nameacetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid
SMILESCC(=O)OC(C)=O.CC(C)(C)OC(=O)Nc1ccccc1CC(=O)c1ccc2nc(N3CCCCC3)ccc2c1.COC(=O)c1ccc2[nH]c(=O)ccc2c1.COC(=O)c1ccc2c(ccc[n+]2[O-])c1.COC(=O)c1ccc2nc(Cl)ccc2c1.COC(=O)c1ccc2nc(N3CCCCC3)ccc2c1.COC(=O)c1ccc2ncccc2c1.O=C(O)c1ccc2nc(N3CCCCC3)ccc2c1
InChIInChI=1S/C27H31N3O3.C16H18N2O2.C15H16N2O2.C11H8ClNO2.2C11H9NO3.C11H9NO2.C4H6O3/c1-27(2,3)33-26(32)29-22-10-6-5-9-19(22)18-24(31)21-11-13-23-20(17-21)12-14-25(28-23)30-15-7-4-8-16-30;1-20-16(19)13-5-7-14-12(11-13)6-8-15(17-14)18-9-3-2-4-10-18;18-15(19)12-4-6-13-11(10-12)5-7-14(16-13)17-8-2-1-3-9-17;1-15-11(14)8-2-4-9-7(6-8)3-5-10(12)13-9;1-15-11(14)8-2-4-9-7(6-8)3-5-10(13)12-9;1-15-11(13)9-4-5-10-8(7-9)3-2-6-12(10)14;1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10;1-3(5)7-4(2)6/h5-6,9-14,17H,4,7-8,15-16,18H2,1-3H3,(H,29,32);5-8,11H,2-4,9-10H2,1H3;4-7,10H,1-3,8-9H2,(H,18,19);2-6H,1H3;2-6H,1H3,(H,12,13);2-7H,1H3;2-7H,1H3;1-2H3
InChIKeyARUFFERMWAJOQS-UHFFFAOYSA-N
XLogP19.30
TPSA401.54 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds13
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001889.52
LogP ≤ 519.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Analyze acetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid with MolForge

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Related Compounds

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]pyridine-4-carboxamide;2-amino-5-methylbenzoic acid;methyl 6-methylquinoline-8-carboxylate
CID 157072364
6-[(6-acetylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide;6-[(6-fluoroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide;methyl 4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate;4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylic acid
CID 157163093
4-[(6-acetylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide;6-[(6-fluoroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide;4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylic acid
CID 157185314
4-[(6-acetylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide;6-[(6-fluoroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide;methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate;methyl 4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate;4-[[5-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylic acid
CID 157189949
2-(2-Amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-methyl-4-phenylaniline;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
CID 157218882
4-[[5-[(4-benzylphenyl)carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylic acid;N-(4-benzylphenyl)-6-[(6-fluoroquinolin-4-yl)amino]pyridine-3-carboxamide;methyl 4-[[5-[(4-benzylphenyl)carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate
CID 157266394
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxamide;2-[(3-chloro-1-oxidoquinolin-1-ium-6-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;4,6-dimethylpyridine-2,5-diamine;methane;hydrochloride
CID 157366366
5-(aminomethyl)-N-(2-methoxyethyl)-6-methylpyridin-2-amine;2-[(3-chloroquinolin-6-yl)methyl]-N-[[6-(2-methoxyethylamino)-2-methyl-3-pyridinyl]methyl]pyridine-4-carboxamide;2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methane
CID 157370142
6-[Ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylic acid;methyl 6-chloropyridine-3-carboxylate;methyl 6-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]pyridine-3-carboxylate;methyl 6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]pyridine-3-carboxylate;5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-amine;1,1,4,4-tetramethyl-6-nitro-2,3-dihydronaphthalene
CID 157439651
[2-(5-Amino-1-methyl-6-oxo-3-pyridinyl)-6-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]phenyl]methyl acetate;2-chloro-5-(ethoxymethyl)pyridine;6-(dimethylamino)-2-[3-[5-[[5-(ethoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 157518334
Tert-butyl 4-(6-carbamoylquinolin-4-yl)piperidine-1-carboxylate;4-cyclohexylquinoline-6-carboxamide;methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinoline-6-carboxylate;4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinoline-6-carboxylic acid;hydrochloride
CID 157525710
2-Chloroquinoline-4-carboxylic acid;methyl 4-amino-3,5-dimethylbenzoate;methyl 4-[[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]quinoline-4-carbonyl]amino]-3,5-dimethylbenzoate;methyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate;methyl 4-[[2-(4-hydroxypiperidin-1-yl)quinoline-4-carbonyl]amino]-3,5-dimethylbenzoate
CID 157575727

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid?
The IUPAC name of acetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid (CID 157210072) is acetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid.
What is the SMILES notation for acetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid?
The canonical SMILES for acetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid is CC(=O)OC(C)=O.CC(C)(C)OC(=O)Nc1ccccc1CC(=O)c1ccc2nc(N3CCCCC3)ccc2c1.COC(=O)c1ccc2[nH]c(=O)ccc2c1.COC(=O)c1ccc2c(ccc[n+]2[O-])c1.COC(=O)c1ccc2nc(Cl)ccc2c1.COC(=O)c1ccc2nc(N3CCCCC3)ccc2c1.COC(=O)c1ccc2ncccc2c1.O=C(O)c1ccc2nc(N3CCCCC3)ccc2c1.
What is the InChIKey of acetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid?
The InChIKey is ARUFFERMWAJOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3.C16H18N2O2.C15H16N2O2.C11H8ClNO2.2C11H9NO3.C11H9NO2.C4H6O3/c1-27(2,3)33-26(32)29-22-10-6-5-9-19(22)18-24(31)21-11-13-23-20(17-21)12-14-25(28-23)30-15-7-4-8-16-30;1-20-16(19)13-5-7-14-12(11-13)6-8-15(17-14)18-9-3-2-4-10-18;18-15(19)12-4-6-13-11(10-12)5-7-14(16-13)17-8-2-1-3-9-17;1-15-11(14)8-2-4-9-7(6-8)3-5-10(12)13-9;1-15-11(14)8-2-4-9-7(6-8)3-5-10(13)12-9;1-15-11(13)9-4-5-10-8(7-9)3-2-6-12(10)14;1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10;1-3(5)7-4(2)6/h5-6,9-14,17H,4,7-8,15-16,18H2,1-3H3,(H,29,32);5-8,11H,2-4,9-10H2,1H3;4-7,10H,1-3,8-9H2,(H,18,19);2-6H,1H3;2-6H,1H3,(H,12,13);2-7H,1H3;2-7H,1H3;1-2H3.
What are the key properties of acetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid?
acetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid has a molecular weight of 1889.52 g/mol, XLogP of 19.30, 13 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;tert-butyl N-[2-[2-oxo-2-(2-piperidin-1-ylquinolin-6-yl)ethyl]phenyl]carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;methyl 2-oxo-1H-quinoline-6-carboxylate;methyl 2-piperidin-1-ylquinoline-6-carboxylate;methyl quinoline-6-carboxylate;2-piperidin-1-ylquinoline-6-carboxylic acid is sourced from PubChem (CID 157210072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).