4-amino-9-fluoro-N-[5-fluoro-4-[4-(methylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-2,14-dimethyl-14-propyl-5-aza-1-azoniabicyclo[4.4.4]tetradec-1(10)-ene-3-carboxamide

C30H54F2N7O2+ — CID 123264174

About 4-amino-9-fluoro-N-[5-fluoro-4-[4-(methylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-2,14-dimethyl-14-propyl-5-aza-1-azoniabicyclo[4.4.4]tetradec-1(10)-ene-3-carboxamide

4-amino-9-fluoro-N-[5-fluoro-4-[4-(methylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-2,14-dimethyl-14-propyl-5-aza-1-azoniabicyclo[4.4.4]tetradec-1(10)-ene-3-carboxamide (PubChem CID 123264174) has the molecular formula C30H54F2N7O2+ and a molecular weight of 582.81 g/mol. Its IUPAC name is 4-amino-9-fluoro-N-[5-fluoro-4-[4-(methylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-2,14-dimethyl-14-propyl-5-aza-1-azoniabicyclo[4.4.4]tetradec-1(10)-ene-3-carboxamide.

Molecular Properties

• Compound Name: 4-amino-9-fluoro-N-[5-fluoro-4-[4-(methylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-2,14-dimethyl-14-propyl-5-aza-1-azoniabicyclo[4.4.4]tetradec-1(10)-ene-3-carboxamide
• PubChem CID: 123264174
• Molecular Formula: C30H54F2N7O2+
• Molecular Weight: 582.81 g/mol
• Exact Mass: 582.43
• IUPAC Name: 4-amino-9-fluoro-N-[5-fluoro-4-[4-(methylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-2,14-dimethyl-14-propyl-5-aza-1-azoniabicyclo[4.4.4]tetradec-1(10)-ene-3-carboxamide
• SMILES: CCCC1(C)CCC/[N+]2=C/C(F)CCC1NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)NC)CC1)C2C
• InChI: InChI=1S/C30H53F2N7O2/c1-5-11-30(3)12-6-13-39-18-21(31)7-8-24(30)37-27(33)25(19(39)2)29(41)36-23-17-35-16-22(32)26(23)38-14-9-20(10-15-38)28(40)34-4/h18-27,35,37H,5-17,33H2,1-4H3,(H-,34,36,40,41)/p+1/b39-18-
• InChIKey: HFLHGJXGIPGIAT-CVUIAOGPSA-O
• XLogP: 1.30
• TPSA: 114.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.81
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-9-fluoro-N-[5-fluoro-4-[4-(methylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-2,14-dimethyl-14-propyl-5-aza-1-azoniabicyclo[4.4.4]tetradec-1(10)-ene-3-carboxamide?

The IUPAC name of 4-amino-9-fluoro-N-[5-fluoro-4-[4-(methylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-2,14-dimethyl-14-propyl-5-aza-1-azoniabicyclo[4.4.4]tetradec-1(10)-ene-3-carboxamide (CID 123264174) is 4-amino-9-fluoro-N-[5-fluoro-4-[4-(methylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-2,14-dimethyl-14-propyl-5-aza-1-azoniabicyclo[4.4.4]tetradec-1(10)-ene-3-carboxamide.

What is the SMILES notation for 4-amino-9-fluoro-N-[5-fluoro-4-[4-(methylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-2,14-dimethyl-14-propyl-5-aza-1-azoniabicyclo[4.4.4]tetradec-1(10)-ene-3-carboxamide?

The canonical SMILES for 4-amino-9-fluoro-N-[5-fluoro-4-[4-(methylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-2,14-dimethyl-14-propyl-5-aza-1-azoniabicyclo[4.4.4]tetradec-1(10)-ene-3-carboxamide is CCCC1(C)CCC/[N+]2=C/C(F)CCC1NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)NC)CC1)C2C.

What is the InChIKey of 4-amino-9-fluoro-N-[5-fluoro-4-[4-(methylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-2,14-dimethyl-14-propyl-5-aza-1-azoniabicyclo[4.4.4]tetradec-1(10)-ene-3-carboxamide?

The InChIKey is HFLHGJXGIPGIAT-CVUIAOGPSA-O. The full InChI is InChI=1S/C30H53F2N7O2/c1-5-11-30(3)12-6-13-39-18-21(31)7-8-24(30)37-27(33)25(19(39)2)29(41)36-23-17-35-16-22(32)26(23)38-14-9-20(10-15-38)28(40)34-4/h18-27,35,37H,5-17,33H2,1-4H3,(H-,34,36,40,41)/p+1/b39-18-.

What are the key properties of 4-amino-9-fluoro-N-[5-fluoro-4-[4-(methylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-2,14-dimethyl-14-propyl-5-aza-1-azoniabicyclo[4.4.4]tetradec-1(10)-ene-3-carboxamide?

4-amino-9-fluoro-N-[5-fluoro-4-[4-(methylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-2,14-dimethyl-14-propyl-5-aza-1-azoniabicyclo[4.4.4]tetradec-1(10)-ene-3-carboxamide has a molecular weight of 582.81 g/mol, XLogP of 1.30, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-9-fluoro-N-[5-fluoro-4-[4-(methylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-2,14-dimethyl-14-propyl-5-aza-1-azoniabicyclo[4.4.4]tetradec-1(10)-ene-3-carboxamide is sourced from PubChem (CID 123264174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).