3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one

C30H38N4O2 — CID 133068338

IUPAC3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
SMILESCc1ccc(C(=O)N2CCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)cc1-n1cccn1
InChIInChI=1S/C30H38N4O2/c1-23(2)20-29(35)33-18-10-6-4-5-9-17-32(22-26-12-7-8-13-27(26)33)30(36)25-15-14-24(3)28(21-25)34-19-11-16-31-34/h7-8,11-16,19,21,23H,4-6,9-10,17-18,20,22H2,1-3H3
InChIKeyMYGXRTGIAADQQR-UHFFFAOYSA-N
MW486.66 g/mol
LogP6.17
Rot. Bonds4

About 3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one

3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one (PubChem CID 133068338) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
PubChem CID133068338
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Name3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
SMILESCc1ccc(C(=O)N2CCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)cc1-n1cccn1
InChIInChI=1S/C30H38N4O2/c1-23(2)20-29(35)33-18-10-6-4-5-9-17-32(22-26-12-7-8-13-27(26)33)30(36)25-15-14-24(3)28(21-25)34-19-11-16-31-34/h7-8,11-16,19,21,23H,4-6,9-10,17-18,20,22H2,1-3H3
InChIKeyMYGXRTGIAADQQR-UHFFFAOYSA-N
XLogP6.17
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

2-methoxy-1-[11-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133068448
3-methyl-1-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 110074411
1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133067465
1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 110074406
1-[10-(2,5-dimethylthiophene-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133068060
1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 133068726
3-methyl-1-[10-(2-morpholin-4-ylpyrimidine-5-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 110074401
3-methyl-1-[10-(5-methyl-3-pyridin-4-yl-1,2-oxazole-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 110063748
1-[10-(cyclohexanecarbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133066044
3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one
CID 133072765
3-methyl-1-[10-(5-propyl-1,2-oxazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 133068336
3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
CID 133068479

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one (CID 133068338) is 3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one is Cc1ccc(C(=O)N2CCCCCCCN(C(=O)CC(C)C)c3ccccc3C2)cc1-n1cccn1.
What is the InChIKey of 3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one?
The InChIKey is MYGXRTGIAADQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-23(2)20-29(35)33-18-10-6-4-5-9-17-32(22-26-12-7-8-13-27(26)33)30(36)25-15-14-24(3)28(21-25)34-19-11-16-31-34/h7-8,11-16,19,21,23H,4-6,9-10,17-18,20,22H2,1-3H3.
What are the key properties of 3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one?
3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one has a molecular weight of 486.66 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one is sourced from PubChem (CID 133068338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).