1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

C31H35N5O4 — CID 133068922

IUPAC1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCCCCCCN(C(C)=O)c4cc(Cn5cccn5)ccc4C3)no2)c1
InChIInChI=1S/C31H35N5O4/c1-23(37)36-17-7-5-3-4-6-15-34(22-26-13-12-24(18-29(26)36)21-35-16-9-14-32-35)31(38)28-20-30(40-33-28)25-10-8-11-27(19-25)39-2/h8-14,16,18-20H,3-7,15,17,21-22H2,1-2H3
InChIKeySXTIRIVSEYCYBZ-UHFFFAOYSA-N
MW541.65 g/mol
LogP5.55
Rot. Bonds5

About 1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (PubChem CID 133068922) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is 1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
PubChem CID133068922
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Name1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCCCCCCN(C(C)=O)c4cc(Cn5cccn5)ccc4C3)no2)c1
InChIInChI=1S/C31H35N5O4/c1-23(37)36-17-7-5-3-4-6-15-34(22-26-13-12-24(18-29(26)36)21-35-16-9-14-32-35)31(38)28-20-30(40-33-28)25-10-8-11-27(19-25)39-2/h8-14,16,18-20H,3-7,15,17,21-22H2,1-2H3
InChIKeySXTIRIVSEYCYBZ-UHFFFAOYSA-N
XLogP5.55
TPSA93.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone 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

1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133068032
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 22427421
3-(3-methoxyphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-5-carboxamide
CID 46975885
7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone
CID 110406502
5-(3-methoxyphenyl)-N-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-1,2-oxazole-3-carboxamide
CID 93140685
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323301
tert-butyl 4-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
CID 110312683
ethyl 5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylate
CID 53439047
1-[4-[1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 90503872
1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133080378
1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 110063792
5-(4-methylphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 17022145

Frequently Asked Questions

What is the IUPAC name of 1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
The IUPAC name of 1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (CID 133068922) is 1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.
What is the SMILES notation for 1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
The canonical SMILES for 1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is COc1cccc(-c2cc(C(=O)N3CCCCCCCN(C(C)=O)c4cc(Cn5cccn5)ccc4C3)no2)c1.
What is the InChIKey of 1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
The InChIKey is SXTIRIVSEYCYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-23(37)36-17-7-5-3-4-6-15-34(22-26-13-12-24(18-29(26)36)21-35-16-9-14-32-35)31(38)28-20-30(40-33-28)25-10-8-11-27(19-25)39-2/h8-14,16,18-20H,3-7,15,17,21-22H2,1-2H3.
What are the key properties of 1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone has a molecular weight of 541.65 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-15-(pyrazol-1-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 133068922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).