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

C28H34N4O5 — CID 71624755

IUPAC3-tert-butyl-5-[3-(2,5-dimethoxyphenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCOc1ccc(OC)c(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)c1
InChIInChI=1S/C28H34N4O5/c1-28(2,3)26-24-25(32(31-26)12-7-13-33)27(34)29-16-21(30-24)17-8-10-22(36-5)19(14-17)20-15-18(35-4)9-11-23(20)37-6/h8-11,14-15,33H,7,12-13,16H2,1-6H3,(H,29,34)
InChIKeyFFXCTKWFKAXTNX-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.12
Rot. Bonds8

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

3-tert-butyl-5-[3-(2,5-dimethoxyphenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 71624755) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 3-tert-butyl-5-[3-(2,5-dimethoxyphenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name3-tert-butyl-5-[3-(2,5-dimethoxyphenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID71624755
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name3-tert-butyl-5-[3-(2,5-dimethoxyphenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCOc1ccc(OC)c(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)c1
InChIInChI=1S/C28H34N4O5/c1-28(2,3)26-24-25(32(31-26)12-7-13-33)27(34)29-16-21(30-24)17-8-10-22(36-5)19(14-17)20-15-18(35-4)9-11-23(20)37-6/h8-11,14-15,33H,7,12-13,16H2,1-6H3,(H,29,34)
InChIKeyFFXCTKWFKAXTNX-UHFFFAOYSA-N
XLogP4.12
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[3-(2,5-dimethoxyphenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The IUPAC name of 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) is 3-tert-butyl-5-[3-(2,5-dimethoxyphenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.
What is the SMILES notation for 3-tert-butyl-5-[3-(2,5-dimethoxyphenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The canonical SMILES for 3-tert-butyl-5-[3-(2,5-dimethoxyphenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is COc1ccc(OC)c(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)c1.
What is the InChIKey of 3-tert-butyl-5-[3-(2,5-dimethoxyphenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is FFXCTKWFKAXTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-28(2,3)26-24-25(32(31-26)12-7-13-33)27(34)29-16-21(30-24)17-8-10-22(36-5)19(14-17)20-15-18(35-4)9-11-23(20)37-6/h8-11,14-15,33H,7,12-13,16H2,1-6H3,(H,29,34).
What are the key properties of 3-tert-butyl-5-[3-(2,5-dimethoxyphenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
3-tert-butyl-5-[3-(2,5-dimethoxyphenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 506.60 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[3-(2,5-dimethoxyphenyl)-4-methoxyphenyl]-1-(3-hydroxypropyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 71624755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).