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

C36H37N7O4 — CID 142612157

IUPAC4-[[(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
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cncc(Nc3cc4c(cn3)-c3ccc(N5CCCC5=O)cc3OC4(C)C)c2)cc1
InChIInChI=1S/C36H37N7O4/c1-36(2)30-19-32(38-22-29(30)28-14-13-27(18-31(28)47-36)43-16-6-8-34(43)45)39-25-17-26(21-37-20-25)41-35(46)23-9-11-24(12-10-23)40-33(44)7-5-15-42(3)4/h5,7,9-14,17-22H,6,8,15-16H2,1-4H3,(H,38,39)(H,40,44)(H,41,46)/b7-5+
InChIKeyJSXUKBBGWBKDMA-FNORWQNLSA-N
MW631.74 g/mol
LogP5.95
Rot. Bonds9

About 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

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 (PubChem CID 142612157) has the molecular formula C36H37N7O4 and a molecular weight of 631.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID142612157
Molecular FormulaC36H37N7O4
Molecular Weight631.74 g/mol
Exact Mass631.29
IUPAC Name4-[[(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
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cncc(Nc3cc4c(cn3)-c3ccc(N5CCCC5=O)cc3OC4(C)C)c2)cc1
InChIInChI=1S/C36H37N7O4/c1-36(2)30-19-32(38-22-29(30)28-14-13-27(18-31(28)47-36)43-16-6-8-34(43)45)39-25-17-26(21-37-20-25)41-35(46)23-9-11-24(12-10-23)40-33(44)7-5-15-42(3)4/h5,7,9-14,17-22H,6,8,15-16H2,1-4H3,(H,38,39)(H,40,44)(H,41,46)/b7-5+
InChIKeyJSXUKBBGWBKDMA-FNORWQNLSA-N
XLogP5.95
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cncc(Nc3cc4c(cn3)-c3ccc(N5CCCC5=O)cc3OC4(C)C)c2)cc1.
What is the InChIKey of 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?
The InChIKey is JSXUKBBGWBKDMA-FNORWQNLSA-N. The full InChI is InChI=1S/C36H37N7O4/c1-36(2)30-19-32(38-22-29(30)28-14-13-27(18-31(28)47-36)43-16-6-8-34(43)45)39-25-17-26(21-37-20-25)41-35(46)23-9-11-24(12-10-23)40-33(44)7-5-15-42(3)4/h5,7,9-14,17-22H,6,8,15-16H2,1-4H3,(H,38,39)(H,40,44)(H,41,46)/b7-5+.
What are the key properties of 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?
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 has a molecular weight of 631.74 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142612157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).