8-amino-4-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclohexane]-9-carboxamide

C32H57FN8O2 — CID 155150682

IUPAC8-amino-4-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclohexane]-9-carboxamide
SMILESCC1CNCC(NC(=O)C2C(N)NC3CC(F)CNC2CC32CCCCC2)C1N1CCC(C(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C32H57FN8O2/c1-21-18-35-20-25(28(21)40-10-6-22(7-11-40)31(43)41-14-12-39(2)13-15-41)37-30(42)27-24-17-32(8-4-3-5-9-32)26(38-29(27)34)16-23(33)19-36-24/h21-29,35-36,38H,3-20,34H2,1-2H3,(H,37,42)
InChIKeyBHACPEBIIVURAD-UHFFFAOYSA-N
MW604.86 g/mol
LogP0.48
Rot. Bonds4

About 8-amino-4-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclohexane]-9-carboxamide

8-amino-4-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclohexane]-9-carboxamide (PubChem CID 155150682) has the molecular formula C32H57FN8O2 and a molecular weight of 604.86 g/mol. Its IUPAC name is 8-amino-4-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclohexane]-9-carboxamide.

Molecular Properties

Compound Name8-amino-4-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclohexane]-9-carboxamide
PubChem CID155150682
Molecular FormulaC32H57FN8O2
Molecular Weight604.86 g/mol
Exact Mass604.46
IUPAC Name8-amino-4-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclohexane]-9-carboxamide
SMILESCC1CNCC(NC(=O)C2C(N)NC3CC(F)CNC2CC32CCCCC2)C1N1CCC(C(=O)N2CCN(C)CC2)CC1
InChIInChI=1S/C32H57FN8O2/c1-21-18-35-20-25(28(21)40-10-6-22(7-11-40)31(43)41-14-12-39(2)13-15-41)37-30(42)27-24-17-32(8-4-3-5-9-32)26(38-29(27)34)16-23(33)19-36-24/h21-29,35-36,38H,3-20,34H2,1-2H3,(H,37,42)
InChIKeyBHACPEBIIVURAD-UHFFFAOYSA-N
XLogP0.48
TPSA118.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.86
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 8-amino-4-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclohexane]-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-amino-4-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclohexane]-9-carboxamide?
The IUPAC name of 8-amino-4-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclohexane]-9-carboxamide (CID 155150682) is 8-amino-4-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclohexane]-9-carboxamide.
What is the SMILES notation for 8-amino-4-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclohexane]-9-carboxamide?
The canonical SMILES for 8-amino-4-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclohexane]-9-carboxamide is CC1CNCC(NC(=O)C2C(N)NC3CC(F)CNC2CC32CCCCC2)C1N1CCC(C(=O)N2CCN(C)CC2)CC1.
What is the InChIKey of 8-amino-4-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclohexane]-9-carboxamide?
The InChIKey is BHACPEBIIVURAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57FN8O2/c1-21-18-35-20-25(28(21)40-10-6-22(7-11-40)31(43)41-14-12-39(2)13-15-41)37-30(42)27-24-17-32(8-4-3-5-9-32)26(38-29(27)34)16-23(33)19-36-24/h21-29,35-36,38H,3-20,34H2,1-2H3,(H,37,42).
What are the key properties of 8-amino-4-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclohexane]-9-carboxamide?
8-amino-4-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclohexane]-9-carboxamide has a molecular weight of 604.86 g/mol, XLogP of 0.48, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-4-fluoro-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclohexane]-9-carboxamide is sourced from PubChem (CID 155150682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).