(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid

C40H41N5O4 — CID 71455690

IUPAC(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4cccc5cccnc45)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C40H41N5O4/c1-44-23-20-40(21-24-44,39(49)42-30-16-12-26(13-17-30)14-19-34(46)47)43-38(48)29-15-18-31-33(25-29)45(2)37(35(31)27-7-3-4-8-27)32-11-5-9-28-10-6-22-41-36(28)32/h5-6,9-19,22,25,27H,3-4,7-8,20-21,23-24H2,1-2H3,(H,42,49)(H,43,48)(H,46,47)/b19-14+
InChIKeyYFTOLNSVXZQZBM-XMHGGMMESA-N
MW655.80 g/mol
LogP6.98
Rot. Bonds8

About (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71455690) has the molecular formula C40H41N5O4 and a molecular weight of 655.80 g/mol. Its IUPAC name is (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71455690
Molecular FormulaC40H41N5O4
Molecular Weight655.80 g/mol
Exact Mass655.32
IUPAC Name(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4cccc5cccnc45)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C40H41N5O4/c1-44-23-20-40(21-24-44,39(49)42-30-16-12-26(13-17-30)14-19-34(46)47)43-38(48)29-15-18-31-33(25-29)45(2)37(35(31)27-7-3-4-8-27)32-11-5-9-28-10-6-22-41-36(28)32/h5-6,9-19,22,25,27H,3-4,7-8,20-21,23-24H2,1-2H3,(H,42,49)(H,43,48)(H,46,47)/b19-14+
InChIKeyYFTOLNSVXZQZBM-XMHGGMMESA-N
XLogP6.98
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (CID 71455690) is (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is CN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4cccc5cccnc45)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1.
What is the InChIKey of (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is YFTOLNSVXZQZBM-XMHGGMMESA-N. The full InChI is InChI=1S/C40H41N5O4/c1-44-23-20-40(21-24-44,39(49)42-30-16-12-26(13-17-30)14-19-34(46)47)43-38(48)29-15-18-31-33(25-29)45(2)37(35(31)27-7-3-4-8-27)32-11-5-9-28-10-6-22-41-36(28)32/h5-6,9-19,22,25,27H,3-4,7-8,20-21,23-24H2,1-2H3,(H,42,49)(H,43,48)(H,46,47)/b19-14+.
What are the key properties of (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 655.80 g/mol, XLogP of 6.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71455690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).