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

C29H37N3O4 — CID 92721549

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

(11S)-N-cycloheptyl-4,11-dimethyl-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 92721549) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is (11S)-N-cycloheptyl-4,11-dimethyl-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11S)-N-cycloheptyl-4,11-dimethyl-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 92721549
• Molecular Formula: C29H37N3O4
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.28
• IUPAC Name: (11S)-N-cycloheptyl-4,11-dimethyl-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: Cc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCCC2)N(Cc2ccc(OC(C)C)cc2)C3=O)o1
• InChI: InChI=1S/C29H37N3O4/c1-19(2)35-23-13-11-21(12-14-23)17-32-27(33)25-16-26-24(15-20(3)36-26)31(25)18-29(32,4)28(34)30-22-9-7-5-6-8-10-22/h11-16,19,22H,5-10,17-18H2,1-4H3,(H,30,34)/t29-/m0/s1
• InChIKey: WVBMVUBTWGUJNP-LJAQVGFWSA-N
• XLogP: 5.58
• TPSA: 76.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (11S)-N-cycloheptyl-4,11-dimethyl-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 92721549) is (11S)-N-cycloheptyl-4,11-dimethyl-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-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-cycloheptyl-4,11-dimethyl-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for (11S)-N-cycloheptyl-4,11-dimethyl-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is Cc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCCC2)N(Cc2ccc(OC(C)C)cc2)C3=O)o1.

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

The InChIKey is WVBMVUBTWGUJNP-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-19(2)35-23-13-11-21(12-14-23)17-32-27(33)25-16-26-24(15-20(3)36-26)31(25)18-29(32,4)28(34)30-22-9-7-5-6-8-10-22/h11-16,19,22H,5-10,17-18H2,1-4H3,(H,30,34)/t29-/m0/s1.

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

(11S)-N-cycloheptyl-4,11-dimethyl-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 491.63 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-N-cycloheptyl-4,11-dimethyl-9-oxo-10-[(4-propan-2-yloxyphenyl)methyl]-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 92721549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).