bis(N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;methane;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate

C87H78N18O4 — CID 157260001

IUPACbis(N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;methane;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate
SMILESC.C.COC(=O)c1ccnc(Cc2cc(C#N)c3ncc(C)cc3c2)c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2c1.NCc1ccc2c(N)nccc2c1
InChIInChI=1S/2C28H22N6O.C19H15N3O2.C10H11N3.2CH4/c2*1-17-8-22-10-19(11-23(14-29)26(22)33-15-17)12-24-13-21(5-6-31-24)28(35)34-16-18-2-3-25-20(9-18)4-7-32-27(25)30;1-12-5-15-6-13(7-16(10-20)18(15)22-11-12)8-17-9-14(3-4-21-17)19(23)24-2;11-6-7-1-2-9-8(5-7)3-4-13-10(9)12;;/h2*2-11,13,15H,12,16H2,1H3,(H2,30,32)(H,34,35);3-7,9,11H,8H2,1-2H3;1-5H,6,11H2,(H2,12,13);2*1H4
InChIKeyAXIODRUAEQVIFQ-UHFFFAOYSA-N
MW1439.70 g/mol
LogP14.66
Rot. Bonds14

About bis(N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;methane;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate

bis(N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;methane;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate (PubChem CID 157260001) has the molecular formula C87H78N18O4 and a molecular weight of 1439.70 g/mol. Its IUPAC name is bis(N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;methane;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namebis(N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;methane;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate
PubChem CID157260001
Molecular FormulaC87H78N18O4
Molecular Weight1439.70 g/mol
Exact Mass1438.65
IUPAC Namebis(N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;methane;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate
SMILESC.C.COC(=O)c1ccnc(Cc2cc(C#N)c3ncc(C)cc3c2)c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2c1.NCc1ccc2c(N)nccc2c1
InChIInChI=1S/2C28H22N6O.C19H15N3O2.C10H11N3.2CH4/c2*1-17-8-22-10-19(11-23(14-29)26(22)33-15-17)12-24-13-21(5-6-31-24)28(35)34-16-18-2-3-25-20(9-18)4-7-32-27(25)30;1-12-5-15-6-13(7-16(10-20)18(15)22-11-12)8-17-9-14(3-4-21-17)19(23)24-2;11-6-7-1-2-9-8(5-7)3-4-13-10(9)12;;/h2*2-11,13,15H,12,16H2,1H3,(H2,30,32)(H,34,35);3-7,9,11H,8H2,1-2H3;1-5H,6,11H2,(H2,12,13);2*1H4
InChIKeyAXIODRUAEQVIFQ-UHFFFAOYSA-N
XLogP14.66
TPSA375.96 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001439.70
LogP ≤ 514.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze bis(N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;methane;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate with MolForge

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Related Compounds

US10023557, Example 136
CID 118213035
US10023557, Example 3
CID 118665133
US9611252, Example 6
CID 118665279
US10023557, Example 71
CID 118665353
US10023557, Example 319
CID 124182468
6-[[4-[(1-Aminoisoquinolin-6-yl)methylcarbamoyl]-2-pyridinyl]methyl]-3-fluoroquinoline-8-carboxylic acid
CID 118212575
benzyl (2S)-2-[[[6-(2-amino-5-cyano-3-pyridinyl)-3-(3-fluoro-5-methylphenyl)quinoline-4-carbonyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 152480716
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methane;methyl 3-iodoquinoline-6-carboxylate;methyl 3-methylquinoline-6-carboxylate;methyl 2,2,2-trifluoroacetate;sulfur dioxide
CID 160414202
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide;methyl 3-iodoquinoline-6-carboxylate;methyl 3-methylquinoline-6-carboxylate;methyl 2,2,2-trifluoroacetate;sulfur dioxide
CID 161767742
Methyl 5-anilino-9-methylbenzo[c][2,6]naphthyridine-8-carboxylate
CID 57876975
methyl 4-((2S,4R)-1-acetyl-4-((5-cyanopyridin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzoate
CID 70976482
methyl 4-[1-acetyl-4-[(5-cyano-2-pyridinyl)amino]-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 77961238

Frequently Asked Questions

What is the IUPAC name of bis(N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;methane;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate?
The IUPAC name of bis(N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;methane;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate (CID 157260001) is bis(N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;methane;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate.
What is the SMILES notation for bis(N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;methane;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate?
The canonical SMILES for bis(N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;methane;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate is C.C.COC(=O)c1ccnc(Cc2cc(C#N)c3ncc(C)cc3c2)c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4ccc5c(N)nccc5c4)ccn3)cc2c1.NCc1ccc2c(N)nccc2c1.
What is the InChIKey of bis(N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;methane;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate?
The InChIKey is AXIODRUAEQVIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H22N6O.C19H15N3O2.C10H11N3.2CH4/c2*1-17-8-22-10-19(11-23(14-29)26(22)33-15-17)12-24-13-21(5-6-31-24)28(35)34-16-18-2-3-25-20(9-18)4-7-32-27(25)30;1-12-5-15-6-13(7-16(10-20)18(15)22-11-12)8-17-9-14(3-4-21-17)19(23)24-2;11-6-7-1-2-9-8(5-7)3-4-13-10(9)12;;/h2*2-11,13,15H,12,16H2,1H3,(H2,30,32)(H,34,35);3-7,9,11H,8H2,1-2H3;1-5H,6,11H2,(H2,12,13);2*1H4.
What are the key properties of bis(N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;methane;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate?
bis(N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;methane;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate has a molecular weight of 1439.70 g/mol, XLogP of 14.66, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(1-aminoisoquinolin-6-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;methane;methyl 2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 157260001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).