1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one

C32H40N6O — CID 123879738

IUPAC1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one
SMILESCC=C(/C=N/C(C)C(C)C1CCC2(CCC(=O)N2C)CC1)c1cnc(-c2cccc(-c3cnn(C)c3)c2)nc1
InChIInChI=1S/C32H40N6O/c1-6-24(17-33-23(3)22(2)25-10-13-32(14-11-25)15-12-30(39)38(32)5)28-18-34-31(35-19-28)27-9-7-8-26(16-27)29-20-36-37(4)21-29/h6-9,16-23,25H,10-15H2,1-5H3/b24-6?,33-17+
InChIKeyCAEOPNRTAZKKFM-WSPGKRTCSA-N
MW524.71 g/mol
LogP6.22
Rot. Bonds7

About 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one

1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one (PubChem CID 123879738) has the molecular formula C32H40N6O and a molecular weight of 524.71 g/mol. Its IUPAC name is 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one
PubChem CID123879738
Molecular FormulaC32H40N6O
Molecular Weight524.71 g/mol
Exact Mass524.33
IUPAC Name1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one
SMILESCC=C(/C=N/C(C)C(C)C1CCC2(CCC(=O)N2C)CC1)c1cnc(-c2cccc(-c3cnn(C)c3)c2)nc1
InChIInChI=1S/C32H40N6O/c1-6-24(17-33-23(3)22(2)25-10-13-32(14-11-25)15-12-30(39)38(32)5)28-18-34-31(35-19-28)27-9-7-8-26(16-27)29-20-36-37(4)21-29/h6-9,16-23,25H,10-15H2,1-5H3/b24-6?,33-17+
InChIKeyCAEOPNRTAZKKFM-WSPGKRTCSA-N
XLogP6.22
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one?
The IUPAC name of 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one (CID 123879738) is 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one?
The canonical SMILES for 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one is CC=C(/C=N/C(C)C(C)C1CCC2(CCC(=O)N2C)CC1)c1cnc(-c2cccc(-c3cnn(C)c3)c2)nc1.
What is the InChIKey of 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one?
The InChIKey is CAEOPNRTAZKKFM-WSPGKRTCSA-N. The full InChI is InChI=1S/C32H40N6O/c1-6-24(17-33-23(3)22(2)25-10-13-32(14-11-25)15-12-30(39)38(32)5)28-18-34-31(35-19-28)27-9-7-8-26(16-27)29-20-36-37(4)21-29/h6-9,16-23,25H,10-15H2,1-5H3/b24-6?,33-17+.
What are the key properties of 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one?
1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one has a molecular weight of 524.71 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[3-[2-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]but-2-enylideneamino]butan-2-yl]-1-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 123879738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).