(11S)-N-cyclohexyl-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C25H29N3O4 — CID 92737553

About (11S)-N-cyclohexyl-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

(11S)-N-cyclohexyl-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 92737553) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (11S)-N-cyclohexyl-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11S)-N-cyclohexyl-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 92737553
• Molecular Formula: C25H29N3O4
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.22
• IUPAC Name: (11S)-N-cyclohexyl-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: COc1ccc(CN2C(=O)c3cc4occc4n3C[C@@]2(C)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C25H29N3O4/c1-25(24(30)26-18-6-4-3-5-7-18)16-27-20-12-13-32-22(20)14-21(27)23(29)28(25)15-17-8-10-19(31-2)11-9-17/h8-14,18H,3-7,15-16H2,1-2H3,(H,26,30)/t25-/m0/s1
• InChIKey: JQTQELQVQMGUNI-VWLOTQADSA-N
• XLogP: 4.11
• TPSA: 76.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11S)-N-cyclohexyl-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of (11S)-N-cyclohexyl-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 92737553) is (11S)-N-cyclohexyl-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for (11S)-N-cyclohexyl-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for (11S)-N-cyclohexyl-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is COc1ccc(CN2C(=O)c3cc4occc4n3C[C@@]2(C)C(=O)NC2CCCCC2)cc1.

What is the InChIKey of (11S)-N-cyclohexyl-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is JQTQELQVQMGUNI-VWLOTQADSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-25(24(30)26-18-6-4-3-5-7-18)16-27-20-12-13-32-22(20)14-21(27)23(29)28(25)15-17-8-10-19(31-2)11-9-17/h8-14,18H,3-7,15-16H2,1-2H3,(H,26,30)/t25-/m0/s1.

What are the key properties of (11S)-N-cyclohexyl-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

(11S)-N-cyclohexyl-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-N-cyclohexyl-10-[(4-methoxyphenyl)methyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 92737553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).