N-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide

C31H34N5O4+ — CID 7128131

IUPACN-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(/C=C/c4ccc(C[NH+]5CCOCC5)cc4)cc3C(=O)N2C1
InChIInChI=1S/C31H33N5O4/c1-34-12-2-3-27(34)29(37)32-24-18-28-30(38)33-26-11-10-22(17-25(26)31(39)36(28)20-24)7-4-21-5-8-23(9-6-21)19-35-13-15-40-16-14-35/h2-12,17,24,28H,13-16,18-20H2,1H3,(H,32,37)(H,33,38)/p+1/b7-4+/t24-,28-/m0/s1
InChIKeyNFFPQJBRJFZKFY-ZVQSXVGSSA-O
MW540.64 g/mol
LogP1.58
Rot. Bonds6

About N-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide

N-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 7128131) has the molecular formula C31H34N5O4+ and a molecular weight of 540.64 g/mol. Its IUPAC name is N-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide
PubChem CID7128131
Molecular FormulaC31H34N5O4+
Molecular Weight540.64 g/mol
Exact Mass540.26
IUPAC NameN-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(/C=C/c4ccc(C[NH+]5CCOCC5)cc4)cc3C(=O)N2C1
InChIInChI=1S/C31H33N5O4/c1-34-12-2-3-27(34)29(37)32-24-18-28-30(38)33-26-11-10-22(17-25(26)31(39)36(28)20-24)7-4-21-5-8-23(9-6-21)19-35-13-15-40-16-14-35/h2-12,17,24,28H,13-16,18-20H2,1H3,(H,32,37)(H,33,38)/p+1/b7-4+/t24-,28-/m0/s1
InChIKeyNFFPQJBRJFZKFY-ZVQSXVGSSA-O
XLogP1.58
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(6aR,8R)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide
CID 163129546
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-[(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
N-[(6aS,8S)-6,11-dioxo-2-phenyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 11941588
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-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-(6,12-dioxo-2-thiophen-2-yl-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-1-methylpyrrole-2-carboxamide
CID 3715641
N-(6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl)-1-methylpyrrole-2-carboxamide
CID 3864330
N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 11865863
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
2-[[2-(furan-2-yl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]carbamoyl]benzoic acid
CID 3754489
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

Frequently Asked Questions

What is the IUPAC name of N-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide (CID 7128131) is N-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(/C=C/c4ccc(C[NH+]5CCOCC5)cc4)cc3C(=O)N2C1.
What is the InChIKey of N-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is NFFPQJBRJFZKFY-ZVQSXVGSSA-O. The full InChI is InChI=1S/C31H33N5O4/c1-34-12-2-3-27(34)29(37)32-24-18-28-30(38)33-26-11-10-22(17-25(26)31(39)36(28)20-24)7-4-21-5-8-23(9-6-21)19-35-13-15-40-16-14-35/h2-12,17,24,28H,13-16,18-20H2,1H3,(H,32,37)(H,33,38)/p+1/b7-4+/t24-,28-/m0/s1.
What are the key properties of N-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide?
N-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 540.64 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,8S)-2-[(E)-2-[4-(morpholin-4-ium-4-ylmethyl)phenyl]ethenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 7128131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).