5-[3-[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide

C43H38N8O5 — CID 171809018

IUPAC5-[3-[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide
SMILESCNC(=O)c1c[nH]c2c(C(C)C)cc(-c3cccc4cc(-c5ccc(C(=O)NCCC#Cc6cccc(C(=O)NC7CCC(=O)NC7=O)n6)nc5)ncc34)cc12
InChIInChI=1S/C43H38N8O5/c1-24(2)30-18-27(19-31-33(40(53)44-3)23-48-39(30)31)29-11-6-8-25-20-37(47-22-32(25)29)26-13-14-34(46-21-26)41(54)45-17-5-4-9-28-10-7-12-35(49-28)42(55)50-36-15-16-38(52)51-43(36)56/h6-8,10-14,18-24,36,48H,5,15-17H2,1-3H3,(H,44,53)(H,45,54)(H,50,55)(H,51,52,56)
InChIKeyVLQXNPCFCHSXMD-UHFFFAOYSA-N
MW746.83 g/mol
LogP5.03
Rot. Bonds9

About 5-[3-[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide

5-[3-[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide (PubChem CID 171809018) has the molecular formula C43H38N8O5 and a molecular weight of 746.83 g/mol. Its IUPAC name is 5-[3-[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide.

Molecular Properties

Compound Name5-[3-[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide
PubChem CID171809018
Molecular FormulaC43H38N8O5
Molecular Weight746.83 g/mol
Exact Mass746.30
IUPAC Name5-[3-[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide
SMILESCNC(=O)c1c[nH]c2c(C(C)C)cc(-c3cccc4cc(-c5ccc(C(=O)NCCC#Cc6cccc(C(=O)NC7CCC(=O)NC7=O)n6)nc5)ncc34)cc12
InChIInChI=1S/C43H38N8O5/c1-24(2)30-18-27(19-31-33(40(53)44-3)23-48-39(30)31)29-11-6-8-25-20-37(47-22-32(25)29)26-13-14-34(46-21-26)41(54)45-17-5-4-9-28-10-7-12-35(49-28)42(55)50-36-15-16-38(52)51-43(36)56/h6-8,10-14,18-24,36,48H,5,15-17H2,1-3H3,(H,44,53)(H,45,54)(H,50,55)(H,51,52,56)
InChIKeyVLQXNPCFCHSXMD-UHFFFAOYSA-N
XLogP5.03
TPSA187.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.83
LogP ≤ 55.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[3-[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide with MolForge

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Related Compounds

2-(2-Quinolin-3-ylpyridin-4-YL)-1,5,6,7-tetrahydro-4H-pyrrolo(3,2-C)pyridin-4-one
CID 10389239
4-methyl-1-oxo-N-pyridin-4-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951573
4-methyl-1-oxo-N-pyridin-3-yl-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951576
N-(6-carbamoyl-3-pyridinyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 44143526
(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-4-methyl-2-{2-[(2S)-3-phenyl-2-(pyridin-2-ylformamido)propanamido]acetamido}pentanamide
CID 16735730
c[CO-2,3-pyrazine-CO-D-Nal(2)-Arg-Trp-Lys]-NH2
CID 24774438
2-[3-{(S)-2-[2-(2-Acetyl-pyridin-4-yl)-ethylamino]-1-methyl-ethyl}-2-(3,5-dimethyl-phenyl)-1H-indol-5-yl]-1-(2-aza-bicyclo[2.2.2]oct-2-yl)-2-methyl-propan-1-one
CID 44340929
(2S)-2-{2-[(2S)-2-[(4-{[bis(pyridin-2-ylmethyl)amino]methyl}phenyl)formamido]-3-phenylpropanamido]acetamido}-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]-4-methylpentanamide
CID 9919540
(R)-Quinoline-3-carboxylic acid [1-dipentylcarbamoyl-2-(1H-indol-3-yl)-ethyl]-amide
CID 15104594
(R)-Quinoline-6-carboxylic acid [1-dipentylcarbamoyl-2-(1H-indol-3-yl)-ethyl]-amide
CID 15104608
N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide
CID 15104617
Quinoline-3-carboxylic acid [1-benzylcarbamoyl-2-(1H-indol-3-yl)-ethyl]-amide
CID 15104626

Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide?
The IUPAC name of 5-[3-[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide (CID 171809018) is 5-[3-[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide.
What is the SMILES notation for 5-[3-[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide?
The canonical SMILES for 5-[3-[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide is CNC(=O)c1c[nH]c2c(C(C)C)cc(-c3cccc4cc(-c5ccc(C(=O)NCCC#Cc6cccc(C(=O)NC7CCC(=O)NC7=O)n6)nc5)ncc34)cc12.
What is the InChIKey of 5-[3-[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide?
The InChIKey is VLQXNPCFCHSXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N8O5/c1-24(2)30-18-27(19-31-33(40(53)44-3)23-48-39(30)31)29-11-6-8-25-20-37(47-22-32(25)29)26-13-14-34(46-21-26)41(54)45-17-5-4-9-28-10-7-12-35(49-28)42(55)50-36-15-16-38(52)51-43(36)56/h6-8,10-14,18-24,36,48H,5,15-17H2,1-3H3,(H,44,53)(H,45,54)(H,50,55)(H,51,52,56).
What are the key properties of 5-[3-[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide?
5-[3-[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide has a molecular weight of 746.83 g/mol, XLogP of 5.03, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-[4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-indole-3-carboxamide is sourced from PubChem (CID 171809018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).