5-(3,4-dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

C22H30N4O4 — CID 71624639

IUPAC5-(3,4-dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCCC(CC)c1nn(CCCO)c2c1N=C(c1ccc(OC)c(OC)c1)CNC2=O
InChIInChI=1S/C22H30N4O4/c1-5-14(6-2)19-20-21(26(25-19)10-7-11-27)22(28)23-13-16(24-20)15-8-9-17(29-3)18(12-15)30-4/h8-9,12,14,27H,5-7,10-11,13H2,1-4H3,(H,23,28)
InChIKeyHSLAQFXGFHFEFU-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.05
Rot. Bonds9

About 5-(3,4-dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

5-(3,4-dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 71624639) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID71624639
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name5-(3,4-dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCCC(CC)c1nn(CCCO)c2c1N=C(c1ccc(OC)c(OC)c1)CNC2=O
InChIInChI=1S/C22H30N4O4/c1-5-14(6-2)19-20-21(26(25-19)10-7-11-27)22(28)23-13-16(24-20)15-8-9-17(29-3)18(12-15)30-4/h8-9,12,14,27H,5-7,10-11,13H2,1-4H3,(H,23,28)
InChIKeyHSLAQFXGFHFEFU-UHFFFAOYSA-N
XLogP3.05
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(3,4-dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-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

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 71624639) is 5-(3,4-dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is CCC(CC)c1nn(CCCO)c2c1N=C(c1ccc(OC)c(OC)c1)CNC2=O.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is HSLAQFXGFHFEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-5-14(6-2)19-20-21(26(25-19)10-7-11-27)22(28)23-13-16(24-20)15-8-9-17(29-3)18(12-15)30-4/h8-9,12,14,27H,5-7,10-11,13H2,1-4H3,(H,23,28).
What are the key properties of 5-(3,4-dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
5-(3,4-dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 414.51 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-1-(3-hydroxypropyl)-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 71624639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).