1-ethyl-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]pyrazole-3-carboxamide

C23H34N6O3 — CID 110195563

About 1-ethyl-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]pyrazole-3-carboxamide

1-ethyl-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]pyrazole-3-carboxamide (PubChem CID 110195563) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-ethyl-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]pyrazole-3-carboxamide
• PubChem CID: 110195563
• Molecular Formula: C23H34N6O3
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.27
• IUPAC Name: 1-ethyl-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]pyrazole-3-carboxamide
• SMILES: CCn1ccc(C(=O)NC2CCN(C(=O)N3C[C@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)n1
• InChI: InChI=1S/C23H34N6O3/c1-2-28-11-8-19(25-28)22(31)24-18-6-9-26(10-7-18)23(32)27-13-16-12-17(15-27)20-4-3-5-21(30)29(20)14-16/h8,11,16-18,20H,2-7,9-10,12-15H2,1H3,(H,24,31)/t16-,17-,20-/m1/s1
• InChIKey: MMRCSSGXFPLJTH-MBOZVWFJSA-N
• XLogP: 1.55
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-ethyl-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]pyrazole-3-carboxamide (CID 110195563) is 1-ethyl-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-ethyl-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-ethyl-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]pyrazole-3-carboxamide is CCn1ccc(C(=O)NC2CCN(C(=O)N3C[C@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)n1.

What is the InChIKey of 1-ethyl-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]pyrazole-3-carboxamide?

The InChIKey is MMRCSSGXFPLJTH-MBOZVWFJSA-N. The full InChI is InChI=1S/C23H34N6O3/c1-2-28-11-8-19(25-28)22(31)24-18-6-9-26(10-7-18)23(32)27-13-16-12-17(15-27)20-4-3-5-21(30)29(20)14-16/h8,11,16-18,20H,2-7,9-10,12-15H2,1H3,(H,24,31)/t16-,17-,20-/m1/s1.

What are the key properties of 1-ethyl-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]pyrazole-3-carboxamide?

1-ethyl-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]pyrazole-3-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 110195563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).