2-chloro-N-[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide

About 2-chloro-N-[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide

2-chloro-N-[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide (PubChem CID 75464691) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is 2-chloro-N-[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name	2-chloro-N-[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide
PubChem CID	75464691
Molecular Formula	C26H26ClN5O3
Molecular Weight	491.98 g/mol
Exact Mass	491.17
IUPAC Name	2-chloro-N-[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide
SMILES	CCNC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2cccnc2Cl)c1
InChI	InChI=1S/C26H26ClN5O3/c1-2-28-25(34)17-8-9-22(20(12-17)30-26(35)19-5-4-10-29-24(19)27)31-13-16-11-18(15-31)21-6-3-7-23(33)32(21)14-16/h3-10,12,16,18H,2,11,13-15H2,1H3,(H,28,34)(H,30,35)/t16-,18+/m1/s1
InChIKey	LHEQZKLLPKVGET-AEFFLSMTSA-N
XLogP	3.52
TPSA	96.33 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide (CID 75464691) is 2-chloro-N-[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide is CCNC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2cccnc2Cl)c1.

What is the InChIKey of 2-chloro-N-[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide?

The InChIKey is LHEQZKLLPKVGET-AEFFLSMTSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-2-28-25(34)17-8-9-22(20(12-17)30-26(35)19-5-4-10-29-24(19)27)31-13-16-11-18(15-31)21-6-3-7-23(33)32(21)14-16/h3-10,12,16,18H,2,11,13-15H2,1H3,(H,28,34)(H,30,35)/t16-,18+/m1/s1.

What are the key properties of 2-chloro-N-[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide?

2-chloro-N-[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-(ethylcarbamoyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 75464691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).