3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

C27H32N4O4 — CID 71624754

IUPAC3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCOc1ccccc1-c1cc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)ccc1OC
InChIInChI=1S/C27H32N4O4/c1-27(2,3)25-23-24(31(30-25)13-8-14-32)26(33)28-16-20(29-23)17-11-12-22(35-5)19(15-17)18-9-6-7-10-21(18)34-4/h6-7,9-12,15,32H,8,13-14,16H2,1-5H3,(H,28,33)
InChIKeyOGNSCBUIWHMJDQ-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.11
Rot. Bonds7

About 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 71624754) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID71624754
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCOc1ccccc1-c1cc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)ccc1OC
InChIInChI=1S/C27H32N4O4/c1-27(2,3)25-23-24(31(30-25)13-8-14-32)26(33)28-16-20(29-23)17-11-12-22(35-5)19(15-17)18-9-6-7-10-21(18)34-4/h6-7,9-12,15,32H,8,13-14,16H2,1-5H3,(H,28,33)
InChIKeyOGNSCBUIWHMJDQ-UHFFFAOYSA-N
XLogP4.11
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-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

4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxybenzamide
CID 136645438
4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxybenzamide
CID 136286761
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxycyclohexane-1-carboxamide
CID 136645396
2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-N-hydroxyacetamide
CID 136645444
2-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyacetamide
CID 136985286
(E)-3-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 136985295
5-(3,4-Dimethoxyphenyl)-1-(2-hydroxyethyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624532
5-(3,4-Dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624639
3-Tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624751
3-Tert-butyl-5-[3-(2,4-difluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624752
3-Tert-butyl-5-[3-(2-fluorophenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624753
3-Tert-butyl-5-[3-(2,5-dimethoxyphenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624755

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The IUPAC name of 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 71624754) is 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.
What is the SMILES notation for 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The canonical SMILES for 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is COc1ccccc1-c1cc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)ccc1OC.
What is the InChIKey of 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is OGNSCBUIWHMJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-27(2,3)25-23-24(31(30-25)13-8-14-32)26(33)28-16-20(29-23)17-11-12-22(35-5)19(15-17)18-9-6-7-10-21(18)34-4/h6-7,9-12,15,32H,8,13-14,16H2,1-5H3,(H,28,33).
What are the key properties of 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 476.58 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methoxyphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 71624754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).