N-[(1R,9S)-11-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide

C24H25N5O3 — CID 7155661

About N-[(1R,9S)-11-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide

N-[(1R,9S)-11-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide (PubChem CID 7155661) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[(1R,9S)-11-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,9S)-11-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide
• PubChem CID: 7155661
• Molecular Formula: C24H25N5O3
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.20
• IUPAC Name: N-[(1R,9S)-11-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide
• SMILES: COc1ccc(CN2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4cnccn4)c(=O)n2C3)cc1
• InChI: InChI=1S/C24H25N5O3/c1-32-19-4-2-16(3-5-19)12-28-13-17-10-18(15-28)22-7-6-20(24(31)29(22)14-17)27-23(30)21-11-25-8-9-26-21/h2-9,11,17-18H,10,12-15H2,1H3,(H,27,30)/t17-,18+/m0/s1
• InChIKey: YSBPXMACXPLWKK-ZWKOTPCHSA-N
• XLogP: 2.52
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S)-11-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1R,9S)-11-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide (CID 7155661) is N-[(1R,9S)-11-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1R,9S)-11-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1R,9S)-11-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide is COc1ccc(CN2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4cnccn4)c(=O)n2C3)cc1.

What is the InChIKey of N-[(1R,9S)-11-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide?

The InChIKey is YSBPXMACXPLWKK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-32-19-4-2-16(3-5-19)12-28-13-17-10-18(15-28)22-7-6-20(24(31)29(22)14-17)27-23(30)21-11-25-8-9-26-21/h2-9,11,17-18H,10,12-15H2,1H3,(H,27,30)/t17-,18+/m0/s1.

What are the key properties of N-[(1R,9S)-11-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide?

N-[(1R,9S)-11-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9S)-11-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 7155661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).