1-[(8-methoxy-2-oxo-10,13-dioxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carbonyl)amino]-4,4-dimethylcyclohexane-1-carboxylic acid

C24H30N2O7 — CID 11271090

About 1-[(8-methoxy-2-oxo-10,13-dioxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carbonyl)amino]-4,4-dimethylcyclohexane-1-carboxylic acid

1-[(8-methoxy-2-oxo-10,13-dioxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carbonyl)amino]-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 11271090) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is 1-[(8-methoxy-2-oxo-10,13-dioxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carbonyl)amino]-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(8-methoxy-2-oxo-10,13-dioxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carbonyl)amino]-4,4-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 11271090
• Molecular Formula: C24H30N2O7
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.21
• IUPAC Name: 1-[(8-methoxy-2-oxo-10,13-dioxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carbonyl)amino]-4,4-dimethylcyclohexane-1-carboxylic acid
• SMILES: COc1ccc2cc(C(=O)NC3(C(=O)O)CCC(C)(C)CC3)c(=O)n3c2c1OCCOCC3
• InChI: InChI=1S/C24H30N2O7/c1-23(2)6-8-24(9-7-23,22(29)30)25-20(27)16-14-15-4-5-17(31-3)19-18(15)26(21(16)28)10-11-32-12-13-33-19/h4-5,14H,6-13H2,1-3H3,(H,25,27)(H,29,30)
• InChIKey: NGHVPVREMZMHQE-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(8-methoxy-2-oxo-10,13-dioxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carbonyl)amino]-4,4-dimethylcyclohexane-1-carboxylic acid?

The IUPAC name of 1-[(8-methoxy-2-oxo-10,13-dioxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carbonyl)amino]-4,4-dimethylcyclohexane-1-carboxylic acid (CID 11271090) is 1-[(8-methoxy-2-oxo-10,13-dioxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carbonyl)amino]-4,4-dimethylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[(8-methoxy-2-oxo-10,13-dioxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carbonyl)amino]-4,4-dimethylcyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[(8-methoxy-2-oxo-10,13-dioxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carbonyl)amino]-4,4-dimethylcyclohexane-1-carboxylic acid is COc1ccc2cc(C(=O)NC3(C(=O)O)CCC(C)(C)CC3)c(=O)n3c2c1OCCOCC3.

What is the InChIKey of 1-[(8-methoxy-2-oxo-10,13-dioxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carbonyl)amino]-4,4-dimethylcyclohexane-1-carboxylic acid?

The InChIKey is NGHVPVREMZMHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7/c1-23(2)6-8-24(9-7-23,22(29)30)25-20(27)16-14-15-4-5-17(31-3)19-18(15)26(21(16)28)10-11-32-12-13-33-19/h4-5,14H,6-13H2,1-3H3,(H,25,27)(H,29,30).

What are the key properties of 1-[(8-methoxy-2-oxo-10,13-dioxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carbonyl)amino]-4,4-dimethylcyclohexane-1-carboxylic acid?

1-[(8-methoxy-2-oxo-10,13-dioxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carbonyl)amino]-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 458.51 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8-methoxy-2-oxo-10,13-dioxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carbonyl)amino]-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 11271090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).