(1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

About (1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 172665666) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name	(1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
PubChem CID	172665666
Molecular Formula	C24H28N4O3
Molecular Weight	420.51 g/mol
Exact Mass	420.22
IUPAC Name	(1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILES	O=C(NCC1=CCCCC1)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc[nH]2)C1
InChI	InChI=1S/C24H28N4O3/c29-22(26-12-16-5-2-1-3-6-16)19-8-9-21-18-11-17(14-28(21)23(19)30)13-27(15-18)24(31)20-7-4-10-25-20/h4-5,7-10,17-18,25H,1-3,6,11-15H2,(H,26,29)/t17-,18+/m0/s1
InChIKey	BMJVQTYEBLSJJT-ZWKOTPCHSA-N
XLogP	2.67
TPSA	87.20 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The IUPAC name of (1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 172665666) is (1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

What is the SMILES notation for (1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The canonical SMILES for (1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is O=C(NCC1=CCCCC1)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc[nH]2)C1.

What is the InChIKey of (1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The InChIKey is BMJVQTYEBLSJJT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H28N4O3/c29-22(26-12-16-5-2-1-3-6-16)19-8-9-21-18-11-17(14-28(21)23(19)30)13-27(15-18)24(31)20-7-4-10-25-20/h4-5,7-10,17-18,25H,1-3,6,11-15H2,(H,26,29)/t17-,18+/m0/s1.

What are the key properties of (1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

(1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1H-pyrrole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 172665666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).