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

C29H36N4O3 — CID 110063748

IUPAC3-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
SMILESCc1onc(-c2ccncc2)c1C(=O)N1CCCCCCCN(C(=O)CC(C)C)c2ccccc2C1
InChIInChI=1S/C29H36N4O3/c1-21(2)19-26(34)33-18-10-6-4-5-9-17-32(20-24-11-7-8-12-25(24)33)29(35)27-22(3)36-31-28(27)23-13-15-30-16-14-23/h7-8,11-16,21H,4-6,9-10,17-20H2,1-3H3
InChIKeyIBOMMZSUHNJQRY-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.03
Rot. Bonds4

About 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

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 (PubChem CID 110063748) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID110063748
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name3-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
SMILESCc1onc(-c2ccncc2)c1C(=O)N1CCCCCCCN(C(=O)CC(C)C)c2ccccc2C1
InChIInChI=1S/C29H36N4O3/c1-21(2)19-26(34)33-18-10-6-4-5-9-17-32(20-24-11-7-8-12-25(24)33)29(35)27-22(3)36-31-28(27)23-13-15-30-16-14-23/h7-8,11-16,21H,4-6,9-10,17-20H2,1-3H3
InChIKeyIBOMMZSUHNJQRY-UHFFFAOYSA-N
XLogP6.03
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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

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-[10-(quinoline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 110074411
1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one
CID 133066938
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
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
1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133067465
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
2-methoxy-1-[10-(5-methyl-3-pyridin-3-yl-1,2-oxazole-4-carbonyl)-14-pyridin-3-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
CID 133072572
1-[10-(cyclohexanecarbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133066044
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-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 110074507
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1onc(-c2ccncc2)c1C(=O)N1CCCCCCCN(C(=O)CC(C)C)c2ccccc2C1.
What is the InChIKey of 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?
The InChIKey is IBOMMZSUHNJQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-21(2)19-26(34)33-18-10-6-4-5-9-17-32(20-24-11-7-8-12-25(24)33)29(35)27-22(3)36-31-28(27)23-13-15-30-16-14-23/h7-8,11-16,21H,4-6,9-10,17-20H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 488.63 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110063748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).