9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide

C30H53ClFN7O — CID 123360503

About 9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide

9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide (PubChem CID 123360503) has the molecular formula C30H53ClFN7O and a molecular weight of 582.25 g/mol. Its IUPAC name is 9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide.

Molecular Properties

• Compound Name: 9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide
• PubChem CID: 123360503
• Molecular Formula: C30H53ClFN7O
• Molecular Weight: 582.25 g/mol
• Exact Mass: 581.40
• IUPAC Name: 9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide
• SMILES: NC1NC2CCC(Cl)CNC(CC23CCCCC3)C1C(=O)NC1CNCCC1N1CCC(N2CCC(F)C2)CC1
• InChI: InChI=1S/C30H53ClFN7O/c31-20-4-5-26-30(10-2-1-3-11-30)16-23(35-17-20)27(28(33)37-26)29(40)36-24-18-34-12-6-25(24)38-14-8-22(9-15-38)39-13-7-21(32)19-39/h20-28,34-35,37H,1-19,33H2,(H,36,40)
• InChIKey: UQJSUXRNISBQIY-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 97.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.25
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide?

The IUPAC name of 9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide (CID 123360503) is 9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide.

What is the SMILES notation for 9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide?

The canonical SMILES for 9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide is NC1NC2CCC(Cl)CNC(CC23CCCCC3)C1C(=O)NC1CNCCC1N1CCC(N2CCC(F)C2)CC1.

What is the InChIKey of 9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide?

The InChIKey is UQJSUXRNISBQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53ClFN7O/c31-20-4-5-26-30(10-2-1-3-11-30)16-23(35-17-20)27(28(33)37-26)29(40)36-24-18-34-12-6-25(24)38-14-8-22(9-15-38)39-13-7-21(32)19-39/h20-28,34-35,37H,1-19,33H2,(H,36,40).

What are the key properties of 9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide?

9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide has a molecular weight of 582.25 g/mol, XLogP of 1.91, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-4-chloro-N-[4-[4-(3-fluoropyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide is sourced from PubChem (CID 123360503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).