(1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C24H30N4O4 — CID 162984316

About (1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 162984316) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is (1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 162984316
• Molecular Formula: C24H30N4O4
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.23
• IUPAC Name: (1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: COc1cccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)c1
• InChI: InChI=1S/C24H30N4O4/c1-15(2)22(23(30)25-18-6-4-7-19(11-18)32-3)26-24(31)27-12-16-10-17(14-27)20-8-5-9-21(29)28(20)13-16/h4-9,11,15-17,22H,10,12-14H2,1-3H3,(H,25,30)(H,26,31)/t16-,17-,22-/m0/s1
• InChIKey: IWFLRMVAYVMQBI-HOIFWPIMSA-N
• XLogP: 2.65
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of (1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 162984316) is (1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for (1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is COc1cccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(C)C)c1.

What is the InChIKey of (1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is IWFLRMVAYVMQBI-HOIFWPIMSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-15(2)22(23(30)25-18-6-4-7-19(11-18)32-3)26-24(31)27-12-16-10-17(14-27)20-8-5-9-21(29)28(20)13-16/h4-9,11,15-17,22H,10,12-14H2,1-3H3,(H,25,30)(H,26,31)/t16-,17-,22-/m0/s1.

What are the key properties of (1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

(1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 162984316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).