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

C31H28ClN5O3 — CID 98351689

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

N-[5-[(5-chloro-2-methylphenyl)carbamoyl]-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 98351689) has the molecular formula C31H28ClN5O3 and a molecular weight of 554.05 g/mol. Its IUPAC name is N-[5-[(5-chloro-2-methylphenyl)carbamoyl]-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: N-[5-[(5-chloro-2-methylphenyl)carbamoyl]-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: 98351689
• Molecular Formula: C31H28ClN5O3
• Molecular Weight: 554.05 g/mol
• Exact Mass: 553.19
• IUPAC Name: N-[5-[(5-chloro-2-methylphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2cccnc2)c1
• InChI: InChI=1S/C31H28ClN5O3/c1-19-7-9-24(32)14-25(19)34-30(39)21-8-10-28(26(13-21)35-31(40)22-4-3-11-33-15-22)36-16-20-12-23(18-36)27-5-2-6-29(38)37(27)17-20/h2-11,13-15,20,23H,12,16-18H2,1H3,(H,34,39)(H,35,40)/t20-,23+/m1/s1
• InChIKey: UNZFFDKVMGVQLX-OFNKIYASSA-N
• XLogP: 5.33
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.05
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-chloro-2-methylphenyl)carbamoyl]-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 N-[5-[(5-chloro-2-methylphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide (CID 98351689) is N-[5-[(5-chloro-2-methylphenyl)carbamoyl]-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 N-[5-[(5-chloro-2-methylphenyl)carbamoyl]-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 N-[5-[(5-chloro-2-methylphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide is Cc1ccc(Cl)cc1NC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2cccnc2)c1.

What is the InChIKey of N-[5-[(5-chloro-2-methylphenyl)carbamoyl]-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 UNZFFDKVMGVQLX-OFNKIYASSA-N. The full InChI is InChI=1S/C31H28ClN5O3/c1-19-7-9-24(32)14-25(19)34-30(39)21-8-10-28(26(13-21)35-31(40)22-4-3-11-33-15-22)36-16-20-12-23(18-36)27-5-2-6-29(38)37(27)17-20/h2-11,13-15,20,23H,12,16-18H2,1H3,(H,34,39)(H,35,40)/t20-,23+/m1/s1.

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

N-[5-[(5-chloro-2-methylphenyl)carbamoyl]-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 554.05 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5-chloro-2-methylphenyl)carbamoyl]-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 98351689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).