N-(4-methoxy-2-methylphenyl)-4-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]piperidine-1-carboxamide

C25H36N4O3 — CID 110195265

About N-(4-methoxy-2-methylphenyl)-4-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]piperidine-1-carboxamide

N-(4-methoxy-2-methylphenyl)-4-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]piperidine-1-carboxamide (PubChem CID 110195265) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-(4-methoxy-2-methylphenyl)-4-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-methoxy-2-methylphenyl)-4-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]piperidine-1-carboxamide
• PubChem CID: 110195265
• Molecular Formula: C25H36N4O3
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.28
• IUPAC Name: N-(4-methoxy-2-methylphenyl)-4-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]piperidine-1-carboxamide
• SMILES: COc1ccc(NC(=O)N2CCC(N3C[C@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)c(C)c1
• InChI: InChI=1S/C25H36N4O3/c1-17-12-21(32-2)6-7-22(17)26-25(31)27-10-8-20(9-11-27)28-14-18-13-19(16-28)23-4-3-5-24(30)29(23)15-18/h6-7,12,18-20,23H,3-5,8-11,13-16H2,1-2H3,(H,26,31)/t18-,19-,23-/m1/s1
• InChIKey: UPSVVNVRXMBBDJ-DNVFCKCGSA-N
• XLogP: 3.33
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-methylphenyl)-4-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]piperidine-1-carboxamide?

The IUPAC name of N-(4-methoxy-2-methylphenyl)-4-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]piperidine-1-carboxamide (CID 110195265) is N-(4-methoxy-2-methylphenyl)-4-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-(4-methoxy-2-methylphenyl)-4-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]piperidine-1-carboxamide?

The canonical SMILES for N-(4-methoxy-2-methylphenyl)-4-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]piperidine-1-carboxamide is COc1ccc(NC(=O)N2CCC(N3C[C@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)c(C)c1.

What is the InChIKey of N-(4-methoxy-2-methylphenyl)-4-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]piperidine-1-carboxamide?

The InChIKey is UPSVVNVRXMBBDJ-DNVFCKCGSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-17-12-21(32-2)6-7-22(17)26-25(31)27-10-8-20(9-11-27)28-14-18-13-19(16-28)23-4-3-5-24(30)29(23)15-18/h6-7,12,18-20,23H,3-5,8-11,13-16H2,1-2H3,(H,26,31)/t18-,19-,23-/m1/s1.

What are the key properties of N-(4-methoxy-2-methylphenyl)-4-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]piperidine-1-carboxamide?

N-(4-methoxy-2-methylphenyl)-4-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]piperidine-1-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-2-methylphenyl)-4-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]piperidine-1-carboxamide is sourced from PubChem (CID 110195265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).