1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone

C36H44N6O3 — CID 110074636

IUPAC1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
SMILESCOc1ccc(-c2ccnc3c(C(=O)N4CCC(N5CCCCCCCCN(C(C)=O)c6ccccc6C5)CC4)cnn23)cc1
InChIInChI=1S/C36H44N6O3/c1-27(43)41-22-10-6-4-3-5-9-21-40(26-29-11-7-8-12-33(29)41)30-18-23-39(24-19-30)36(44)32-25-38-42-34(17-20-37-35(32)42)28-13-15-31(45-2)16-14-28/h7-8,11-17,20,25,30H,3-6,9-10,18-19,21-24,26H2,1-2H3
InChIKeyOAAWMVKROOXWNV-UHFFFAOYSA-N
MW608.79 g/mol
LogP6.22
Rot. Bonds4

About 1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone

1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone (PubChem CID 110074636) has the molecular formula C36H44N6O3 and a molecular weight of 608.79 g/mol. Its IUPAC name is 1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
PubChem CID110074636
Molecular FormulaC36H44N6O3
Molecular Weight608.79 g/mol
Exact Mass608.35
IUPAC Name1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
SMILESCOc1ccc(-c2ccnc3c(C(=O)N4CCC(N5CCCCCCCCN(C(C)=O)c6ccccc6C5)CC4)cnn23)cc1
InChIInChI=1S/C36H44N6O3/c1-27(43)41-22-10-6-4-3-5-9-21-40(26-29-11-7-8-12-33(29)41)30-18-23-39(24-19-30)36(44)32-25-38-42-34(17-20-37-35(32)42)28-13-15-31(45-2)16-14-28/h7-8,11-17,20,25,30H,3-6,9-10,18-19,21-24,26H2,1-2H3
InChIKeyOAAWMVKROOXWNV-UHFFFAOYSA-N
XLogP6.22
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),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

(4-methylpiperidin-1-yl)-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 24716873
3,4-dihydro-2H-quinolin-1-yl-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 55663997
1-[11-[1-[1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 110074644
[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 92628404
(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997013
ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate
CID 93003362
(4-ethylpiperazin-1-yl)-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 46050174
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 46074639
(4-benzylpiperidin-1-yl)-[7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 46074606
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 46488983
N-cyclohexyl-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46050171
(4-benzylpiperidin-1-yl)-[7-(3,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 46074651

Frequently Asked Questions

What is the IUPAC name of 1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The IUPAC name of 1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone (CID 110074636) is 1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone.
What is the SMILES notation for 1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The canonical SMILES for 1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone is COc1ccc(-c2ccnc3c(C(=O)N4CCC(N5CCCCCCCCN(C(C)=O)c6ccccc6C5)CC4)cnn23)cc1.
What is the InChIKey of 1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The InChIKey is OAAWMVKROOXWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O3/c1-27(43)41-22-10-6-4-3-5-9-21-40(26-29-11-7-8-12-33(29)41)30-18-23-39(24-19-30)36(44)32-25-38-42-34(17-20-37-35(32)42)28-13-15-31(45-2)16-14-28/h7-8,11-17,20,25,30H,3-6,9-10,18-19,21-24,26H2,1-2H3.
What are the key properties of 1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone has a molecular weight of 608.79 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-[1-[7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidin-4-yl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 110074636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).