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

C27H50ClN7O2 — CID 123818596

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

9-amino-4-chloro-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide (PubChem CID 123818596) has the molecular formula C27H50ClN7O2 and a molecular weight of 540.20 g/mol. Its IUPAC name is 9-amino-4-chloro-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-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-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide
• PubChem CID: 123818596
• Molecular Formula: C27H50ClN7O2
• Molecular Weight: 540.20 g/mol
• Exact Mass: 539.37
• IUPAC Name: 9-amino-4-chloro-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide
• SMILES: CN1CCN(C2CCNCC2NC(=O)C2C(N)NC3CCC(Cl)CNC2CC32CCCCC2)CC1CO
• InChI: InChI=1S/C27H50ClN7O2/c1-34-11-12-35(16-19(34)17-36)22-7-10-30-15-21(22)32-26(37)24-20-13-27(8-3-2-4-9-27)23(33-25(24)29)6-5-18(28)14-31-20/h18-25,30-31,33,36H,2-17,29H2,1H3,(H,32,37)
• InChIKey: SMISSPNCXQDUKJ-UHFFFAOYSA-N
• XLogP: 0.01
• TPSA: 117.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.20
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[3-(hydroxymethyl)-4-methylpiperazin-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-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide (CID 123818596) is 9-amino-4-chloro-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-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-[3-(hydroxymethyl)-4-methylpiperazin-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-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide is CN1CCN(C2CCNCC2NC(=O)C2C(N)NC3CCC(Cl)CNC2CC32CCCCC2)CC1CO.

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

The InChIKey is SMISSPNCXQDUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50ClN7O2/c1-34-11-12-35(16-19(34)17-36)22-7-10-30-15-21(22)32-26(37)24-20-13-27(8-3-2-4-9-27)23(33-25(24)29)6-5-18(28)14-31-20/h18-25,30-31,33,36H,2-17,29H2,1H3,(H,32,37).

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

9-amino-4-chloro-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide has a molecular weight of 540.20 g/mol, XLogP of 0.01, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-4-chloro-N-[4-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]piperidin-3-yl]spiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cyclohexane]-10-carboxamide is sourced from PubChem (CID 123818596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).