(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone

C25H36N4O2 — CID 110071891

IUPAC(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
SMILESCc1onc(C(C)C)c1C(=O)N1Cc2ccccc2NCC[C@H]2CC[C@@H](C1)N2C(C)C
InChIInChI=1S/C25H36N4O2/c1-16(2)24-23(18(5)31-27-24)25(30)28-14-19-8-6-7-9-22(19)26-13-12-20-10-11-21(15-28)29(20)17(3)4/h6-9,16-17,20-21,26H,10-15H2,1-5H3/t20-,21+/m1/s1
InChIKeyHTSRZQNHVDZHEE-RTWAWAEBSA-N
MW424.59 g/mol
LogP4.81
Rot. Bonds3

About (5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone

(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone (PubChem CID 110071891) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is (5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone.

Molecular Properties

Compound Name(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
PubChem CID110071891
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
SMILESCc1onc(C(C)C)c1C(=O)N1Cc2ccccc2NCC[C@H]2CC[C@@H](C1)N2C(C)C
InChIInChI=1S/C25H36N4O2/c1-16(2)24-23(18(5)31-27-24)25(30)28-14-19-8-6-7-9-22(19)26-13-12-20-10-11-21(15-28)29(20)17(3)4/h6-9,16-17,20-21,26H,10-15H2,1-5H3/t20-,21+/m1/s1
InChIKeyHTSRZQNHVDZHEE-RTWAWAEBSA-N
XLogP4.81
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone 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-propan-2-ylpyrimidin-5-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071903
(6-methyl-3-pyridinyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071900
(3-fluorophenyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071915
2-(2-methylphenyl)-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
CID 110069813
[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-4-yl)methanone
CID 110071885
[4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071916
2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
CID 110069815
1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one
CID 110069774
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]propan-1-one
CID 110069777
[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazol-3-yl]-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 133073884
[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110075360
[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-3-yl)methanone
CID 110075347

Frequently Asked Questions

What is the IUPAC name of (5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The IUPAC name of (5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone (CID 110071891) is (5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone.
What is the SMILES notation for (5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The canonical SMILES for (5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone is Cc1onc(C(C)C)c1C(=O)N1Cc2ccccc2NCC[C@H]2CC[C@@H](C1)N2C(C)C.
What is the InChIKey of (5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
The InChIKey is HTSRZQNHVDZHEE-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-16(2)24-23(18(5)31-27-24)25(30)28-14-19-8-6-7-9-22(19)26-13-12-20-10-11-21(15-28)29(20)17(3)4/h6-9,16-17,20-21,26H,10-15H2,1-5H3/t20-,21+/m1/s1.
What are the key properties of (5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone?
(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone has a molecular weight of 424.59 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone is sourced from PubChem (CID 110071891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).