N-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide

C21H19N5O4 — CID 4658226

IUPACN-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide
SMILESNC(=O)C=Cc1ccc2c(c1)C(=O)N1CC(NC(=O)c3ccncc3)CC1C(=O)N2
InChIInChI=1S/C21H19N5O4/c22-18(27)4-2-12-1-3-16-15(9-12)21(30)26-11-14(10-17(26)20(29)25-16)24-19(28)13-5-7-23-8-6-13/h1-9,14,17H,10-11H2,(H2,22,27)(H,24,28)(H,25,29)
InChIKeyVPYDNMJEPIMFFV-UHFFFAOYSA-N
MW405.41 g/mol
LogP0.55
Rot. Bonds4

About N-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide

N-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide (PubChem CID 4658226) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide
PubChem CID4658226
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC NameN-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide
SMILESNC(=O)C=Cc1ccc2c(c1)C(=O)N1CC(NC(=O)c3ccncc3)CC1C(=O)N2
InChIInChI=1S/C21H19N5O4/c22-18(27)4-2-12-1-3-16-15(9-12)21(30)26-11-14(10-17(26)20(29)25-16)24-19(28)13-5-7-23-8-6-13/h1-9,14,17H,10-11H2,(H2,22,27)(H,24,28)(H,25,29)
InChIKeyVPYDNMJEPIMFFV-UHFFFAOYSA-N
XLogP0.55
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide with MolForge

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Related Compounds

3-[8-[[2-(2-methoxyphenyl)acetyl]amino]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide
CID 3760489
N-[(6aS,8S)-2-[2-(4-tert-butylphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-(methylamino)acetamide
CID 163126594
N-[(6aS,8S)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 25390662
1-[(6aR,8R)-2-[2-(4-hydroxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea
CID 163172881
N-[(6aS,8S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
CID 40781694
N-[(6aS,8S)-2-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-thiophen-2-ylacetamide
CID 7049595
N-[6,12-dioxo-2-[3-(trifluoromethyl)phenyl]-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide
CID 3812232
N-[6,11-dioxo-2-(2-pyridin-2-ylethenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 4690345
N-[2-[2-(3-nitrophenyl)ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 3779227
N-[(6aS,8S)-2-(2,3-dimethylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzamide
CID 11942804
8-hydroxy-2-[2-(4-hydroxyphenyl)ethenyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 73148285
N-[(6aR,8R)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-4-methoxybenzamide
CID 162805183

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide?
The IUPAC name of N-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide (CID 4658226) is N-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide is NC(=O)C=Cc1ccc2c(c1)C(=O)N1CC(NC(=O)c3ccncc3)CC1C(=O)N2.
What is the InChIKey of N-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide?
The InChIKey is VPYDNMJEPIMFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c22-18(27)4-2-12-1-3-16-15(9-12)21(30)26-11-14(10-17(26)20(29)25-16)24-19(28)13-5-7-23-8-6-13/h1-9,14,17H,10-11H2,(H2,22,27)(H,24,28)(H,25,29).
What are the key properties of N-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide?
N-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-3-oxoprop-1-enyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]pyridine-4-carboxamide is sourced from PubChem (CID 4658226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).