(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide

C22H25N3O4 — CID 90231116

About (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide

(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide (PubChem CID 90231116) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide.

Molecular Properties

• Compound Name: (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
• PubChem CID: 90231116
• Molecular Formula: C22H25N3O4
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.18
• IUPAC Name: (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
• SMILES: COc1ccc(C)c([C@@]23Cc4[nH]c(=O)c(C(N)=O)cc4C[C@@]2(O)[C@@H]2NCC2C3)c1
• InChI: InChI=1S/C22H25N3O4/c1-11-3-4-14(29-2)6-16(11)21-7-13-10-24-18(13)22(21,28)8-12-5-15(19(23)26)20(27)25-17(12)9-21/h3-6,13,18,24,28H,7-10H2,1-2H3,(H2,23,26)(H,25,27)/t13?,18-,21-,22-/m1/s1
• InChIKey: GYLXYXFLTXHGKG-FRHOWJMSSA-N
• XLogP: 0.55
• TPSA: 117.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?

The IUPAC name of (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide (CID 90231116) is (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide.

What is the SMILES notation for (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?

The canonical SMILES for (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide is COc1ccc(C)c([C@@]23Cc4[nH]c(=O)c(C(N)=O)cc4C[C@@]2(O)[C@@H]2NCC2C3)c1.

What is the InChIKey of (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?

The InChIKey is GYLXYXFLTXHGKG-FRHOWJMSSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-11-3-4-14(29-2)6-16(11)21-7-13-10-24-18(13)22(21,28)8-12-5-15(19(23)26)20(27)25-17(12)9-21/h3-6,13,18,24,28H,7-10H2,1-2H3,(H2,23,26)(H,25,27)/t13?,18-,21-,22-/m1/s1.

What are the key properties of (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide?

(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 0.55, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide is sourced from PubChem (CID 90231116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).