(E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide

C38H41N7O4 — CID 142612081

IUPAC(E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(CCC(=O)Nc2cncc(Nc3cc4c(cn3)-c3ccc(N5CCCC5=O)cc3OC4(C)C)c2)c1
InChIInChI=1S/C38H41N7O4/c1-38(2)32-21-34(40-24-31(32)30-14-13-29(20-33(30)49-38)45-17-7-11-37(45)48)41-27-19-28(23-39-22-27)43-36(47)15-12-25-8-5-9-26(18-25)42-35(46)10-6-16-44(3)4/h5-6,8-10,13-14,18-24H,7,11-12,15-17H2,1-4H3,(H,40,41)(H,42,46)(H,43,47)/b10-6+
InChIKeyVAEPTHZFQYZTAY-UXBLZVDNSA-N
MW659.79 g/mol
LogP6.27
Rot. Bonds11

About (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide (PubChem CID 142612081) has the molecular formula C38H41N7O4 and a molecular weight of 659.79 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide
PubChem CID142612081
Molecular FormulaC38H41N7O4
Molecular Weight659.79 g/mol
Exact Mass659.32
IUPAC Name(E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(CCC(=O)Nc2cncc(Nc3cc4c(cn3)-c3ccc(N5CCCC5=O)cc3OC4(C)C)c2)c1
InChIInChI=1S/C38H41N7O4/c1-38(2)32-21-34(40-24-31(32)30-14-13-29(20-33(30)49-38)45-17-7-11-37(45)48)41-27-19-28(23-39-22-27)43-36(47)15-12-25-8-5-9-26(18-25)42-35(46)10-6-16-44(3)4/h5-6,8-10,13-14,18-24H,7,11-12,15-17H2,1-4H3,(H,40,41)(H,42,46)(H,43,47)/b10-6+
InChIKeyVAEPTHZFQYZTAY-UXBLZVDNSA-N
XLogP6.27
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]benzamide
CID 142612157
tert-butyl N-[3-[3-oxo-3-[[5-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]propyl]phenyl]carbamate
CID 142612436
4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 155225850
1-[(5S)-3-[(5-amino-3-pyridinyl)amino]-5-methyl-5H-chromeno[4,3-c]pyridin-8-yl]pyrrolidin-2-one
CID 155225587
1-[5-[[9-fluoro-5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]imidazolidin-2-one
CID 142612237
1-[(3-aminophenyl)methyl]-3-[5-[[5-methyl-8-(2-oxopyrrolidin-1-yl)-5H-chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]imidazolidin-2-one
CID 142612116
4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 161106654
1-[3-[[5-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]amino]-5,5-dimethylchromeno[3,4-d]pyrimidin-8-yl]pyrrolidin-2-one
CID 155386605
N-[3-(2-oxopiperidin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 71806485
3-[2-oxo-2-[3-(2-oxopiperidin-1-yl)anilino]ethyl]benzoic acid
CID 120549405
4-(methylamino)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]butanamide;hydrochloride
CID 119692821
3-[benzyl(methyl)amino]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 17397146

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide (CID 142612081) is (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(CCC(=O)Nc2cncc(Nc3cc4c(cn3)-c3ccc(N5CCCC5=O)cc3OC4(C)C)c2)c1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide?
The InChIKey is VAEPTHZFQYZTAY-UXBLZVDNSA-N. The full InChI is InChI=1S/C38H41N7O4/c1-38(2)32-21-34(40-24-31(32)30-14-13-29(20-33(30)49-38)45-17-7-11-37(45)48)41-27-19-28(23-39-22-27)43-36(47)15-12-25-8-5-9-26(18-25)42-35(46)10-6-16-44(3)4/h5-6,8-10,13-14,18-24H,7,11-12,15-17H2,1-4H3,(H,40,41)(H,42,46)(H,43,47)/b10-6+.
What are the key properties of (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide has a molecular weight of 659.79 g/mol, XLogP of 6.27, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide is sourced from PubChem (CID 142612081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).