[(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

C24H35N5O — CID 110071885

IUPAC[(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
SMILESCCCn1cc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3C(C)C)cn1
InChIInChI=1S/C24H35N5O/c1-4-13-28-16-20(14-26-28)24(30)27-15-19-7-5-6-8-23(19)25-12-11-21-9-10-22(17-27)29(21)18(2)3/h5-8,14,16,18,21-22,25H,4,9-13,15,17H2,1-3H3/t21-,22+/m1/s1
InChIKeyNXBMCOFJJXUFHX-YADHBBJMSA-N
MW409.58 g/mol
LogP3.99
Rot. Bonds4

About [(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

[(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 (PubChem CID 110071885) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID110071885
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name[(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
SMILESCCCn1cc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3C(C)C)cn1
InChIInChI=1S/C24H35N5O/c1-4-13-28-16-20(14-26-28)24(30)27-15-19-7-5-6-8-23(19)25-12-11-21-9-10-22(17-27)29(21)18(2)3/h5-8,14,16,18,21-22,25H,4,9-13,15,17H2,1-3H3/t21-,22+/m1/s1
InChIKeyNXBMCOFJJXUFHX-YADHBBJMSA-N
XLogP3.99
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 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
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
(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-(1-propylpyrazol-4-yl)methanone
CID 155993473
(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
[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
[(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
(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
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
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
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
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCn1cc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3C(C)C)cn1.
What is the InChIKey of [(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?
The InChIKey is NXBMCOFJJXUFHX-YADHBBJMSA-N. The full InChI is InChI=1S/C24H35N5O/c1-4-13-28-16-20(14-26-28)24(30)27-15-19-7-5-6-8-23(19)25-12-11-21-9-10-22(17-27)29(21)18(2)3/h5-8,14,16,18,21-22,25H,4,9-13,15,17H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 409.58 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 110071885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).