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

C40H41N5O4 — CID 71450299

IUPAC(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc5ncccc5c4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C40H41N5O4/c1-44-22-19-40(20-23-44,39(49)42-31-14-9-26(10-15-31)11-18-35(46)47)43-38(48)30-12-16-32-34(25-30)45(2)37(36(32)27-6-3-4-7-27)29-13-17-33-28(24-29)8-5-21-41-33/h5,8-18,21,24-25,27H,3-4,6-7,19-20,22-23H2,1-2H3,(H,42,49)(H,43,48)(H,46,47)/b18-11+
InChIKeyUPJDFRIWUCMTHX-WOJGMQOQSA-N
MW655.80 g/mol
LogP6.98
Rot. Bonds8

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

(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 71450299) 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-6-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-6-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID71450299
Molecular FormulaC40H41N5O4
Molecular Weight655.80 g/mol
Exact Mass655.32
IUPAC Name(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid
SMILESCN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc5ncccc5c4)n(C)c3c2)(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C40H41N5O4/c1-44-22-19-40(20-23-44,39(49)42-31-14-9-26(10-15-31)11-18-35(46)47)43-38(48)30-12-16-32-34(25-30)45(2)37(36(32)27-6-3-4-7-27)29-13-17-33-28(24-29)8-5-21-41-33/h5,8-18,21,24-25,27H,3-4,6-7,19-20,22-23H2,1-2H3,(H,42,49)(H,43,48)(H,46,47)/b18-11+
InChIKeyUPJDFRIWUCMTHX-WOJGMQOQSA-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-6-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-6-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-6-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid (CID 71450299) is (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-6-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-6-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-6-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is CN1CCC(NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc5ncccc5c4)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-6-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is UPJDFRIWUCMTHX-WOJGMQOQSA-N. The full InChI is InChI=1S/C40H41N5O4/c1-44-22-19-40(20-23-44,39(49)42-31-14-9-26(10-15-31)11-18-35(46)47)43-38(48)30-12-16-32-34(25-30)45(2)37(36(32)27-6-3-4-7-27)29-13-17-33-28(24-29)8-5-21-41-33/h5,8-18,21,24-25,27H,3-4,6-7,19-20,22-23H2,1-2H3,(H,42,49)(H,43,48)(H,46,47)/b18-11+.
What are the key properties of (E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[4-[(3-cyclopentyl-1-methyl-2-quinolin-6-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-6-ylindole-6-carbonyl)amino]-1-methylpiperidine-4-carbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71450299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).