9-oxo-N-[4-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]but-2-ynyl]bicyclo[3.3.1]nonane-3-carboxamide

C24H32N2O4 — CID 167908810

About 9-oxo-N-[4-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]but-2-ynyl]bicyclo[3.3.1]nonane-3-carboxamide

9-oxo-N-[4-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]but-2-ynyl]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 167908810) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 9-oxo-N-[4-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]but-2-ynyl]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

• Compound Name: 9-oxo-N-[4-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]but-2-ynyl]bicyclo[3.3.1]nonane-3-carboxamide
• PubChem CID: 167908810
• Molecular Formula: C24H32N2O4
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.24
• IUPAC Name: 9-oxo-N-[4-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]but-2-ynyl]bicyclo[3.3.1]nonane-3-carboxamide
• SMILES: O=C(NCC#CCNC(=O)C1CC2CCCC(C1)C2=O)C1CC2CCCC(C1)C2=O
• InChI: InChI=1S/C24H32N2O4/c27-21-15-5-3-6-16(21)12-19(11-15)23(29)25-9-1-2-10-26-24(30)20-13-17-7-4-8-18(14-20)22(17)28/h15-20H,3-14H2,(H,25,29)(H,26,30)
• InChIKey: ZUGKSROJXCKCDA-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-oxo-N-[4-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]but-2-ynyl]bicyclo[3.3.1]nonane-3-carboxamide?

The IUPAC name of 9-oxo-N-[4-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]but-2-ynyl]bicyclo[3.3.1]nonane-3-carboxamide (CID 167908810) is 9-oxo-N-[4-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]but-2-ynyl]bicyclo[3.3.1]nonane-3-carboxamide.

What is the SMILES notation for 9-oxo-N-[4-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]but-2-ynyl]bicyclo[3.3.1]nonane-3-carboxamide?

The canonical SMILES for 9-oxo-N-[4-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]but-2-ynyl]bicyclo[3.3.1]nonane-3-carboxamide is O=C(NCC#CCNC(=O)C1CC2CCCC(C1)C2=O)C1CC2CCCC(C1)C2=O.

What is the InChIKey of 9-oxo-N-[4-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]but-2-ynyl]bicyclo[3.3.1]nonane-3-carboxamide?

The InChIKey is ZUGKSROJXCKCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c27-21-15-5-3-6-16(21)12-19(11-15)23(29)25-9-1-2-10-26-24(30)20-13-17-7-4-8-18(14-20)22(17)28/h15-20H,3-14H2,(H,25,29)(H,26,30).

What are the key properties of 9-oxo-N-[4-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]but-2-ynyl]bicyclo[3.3.1]nonane-3-carboxamide?

9-oxo-N-[4-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]but-2-ynyl]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-oxo-N-[4-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]but-2-ynyl]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 167908810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).