9-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide

C32H58F2N8O2 — CID 123781556

About 9-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide

9-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide (PubChem CID 123781556) has the molecular formula C32H58F2N8O2 and a molecular weight of 624.87 g/mol. Its IUPAC name is 9-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide.

Molecular Properties

• Compound Name: 9-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide
• PubChem CID: 123781556
• Molecular Formula: C32H58F2N8O2
• Molecular Weight: 624.87 g/mol
• Exact Mass: 624.47
• IUPAC Name: 9-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide
• SMILES: CN(C)CCNC(=O)C1CCN(C2C(F)CNCC2NC(=O)C2C(N)NC3CCC(F)CNC2CC32CCCCCC2)CC1
• InChI: InChI=1S/C32H58F2N8O2/c1-41(2)16-13-37-30(43)21-9-14-42(15-10-21)28-23(34)19-36-20-25(28)39-31(44)27-24-17-32(11-5-3-4-6-12-32)26(40-29(27)35)8-7-22(33)18-38-24/h21-29,36,38,40H,3-20,35H2,1-2H3,(H,37,43)(H,39,44)
• InChIKey: OJLOKYWLEPVTTK-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 126.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.87
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide?

The IUPAC name of 9-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide (CID 123781556) is 9-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide.

What is the SMILES notation for 9-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide?

The canonical SMILES for 9-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide is CN(C)CCNC(=O)C1CCN(C2C(F)CNCC2NC(=O)C2C(N)NC3CCC(F)CNC2CC32CCCCCC2)CC1.

What is the InChIKey of 9-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide?

The InChIKey is OJLOKYWLEPVTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58F2N8O2/c1-41(2)16-13-37-30(43)21-9-14-42(15-10-21)28-23(34)19-36-20-25(28)39-31(44)27-24-17-32(11-5-3-4-6-12-32)26(40-29(27)35)8-7-22(33)18-38-24/h21-29,36,38,40H,3-20,35H2,1-2H3,(H,37,43)(H,39,44).

What are the key properties of 9-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide?

9-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide has a molecular weight of 624.87 g/mol, XLogP of 0.86, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-N-[4-[4-[2-(dimethylamino)ethylcarbamoyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-4-fluorospiro[2,8-diazabicyclo[5.3.2]dodecane-12,1'-cycloheptane]-10-carboxamide is sourced from PubChem (CID 123781556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).