1-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidine-4-carboxamide

C28H47N5O3 — CID 110195511

About 1-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidine-4-carboxamide

1-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidine-4-carboxamide (PubChem CID 110195511) has the molecular formula C28H47N5O3 and a molecular weight of 501.72 g/mol. Its IUPAC name is 1-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidine-4-carboxamide
• PubChem CID: 110195511
• Molecular Formula: C28H47N5O3
• Molecular Weight: 501.72 g/mol
• Exact Mass: 501.37
• IUPAC Name: 1-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidine-4-carboxamide
• SMILES: CC(C)N1CCC(CCNC(=O)C2CCN(C(=O)N3C[C@@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)CC1
• InChI: InChI=1S/C28H47N5O3/c1-20(2)30-12-7-21(8-13-30)6-11-29-27(35)23-9-14-31(15-10-23)28(36)32-17-22-16-24(19-32)25-4-3-5-26(34)33(25)18-22/h20-25H,3-19H2,1-2H3,(H,29,35)/t22-,24+,25+/m0/s1
• InChIKey: KRMSYYVCQAVXKO-ICDZXHCJSA-N
• XLogP: 2.78
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.72
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidine-4-carboxamide (CID 110195511) is 1-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidine-4-carboxamide is CC(C)N1CCC(CCNC(=O)C2CCN(C(=O)N3C[C@@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)CC1.

What is the InChIKey of 1-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidine-4-carboxamide?

The InChIKey is KRMSYYVCQAVXKO-ICDZXHCJSA-N. The full InChI is InChI=1S/C28H47N5O3/c1-20(2)30-12-7-21(8-13-30)6-11-29-27(35)23-9-14-31(15-10-23)28(36)32-17-22-16-24(19-32)25-4-3-5-26(34)33(25)18-22/h20-25H,3-19H2,1-2H3,(H,29,35)/t22-,24+,25+/m0/s1.

What are the key properties of 1-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidine-4-carboxamide?

1-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 501.72 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 110195511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).