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

C27H32N4O5 — CID 71624996

IUPAC3-tert-butyl-5-[3-(2,4-dimethoxyphenyl)-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCOc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)c(OC)c1
InChIInChI=1S/C27H32N4O5/c1-27(2,3)25-23-24(31(30-25)11-12-32)26(33)28-15-20(29-23)16-7-10-21(35-5)19(13-16)18-9-8-17(34-4)14-22(18)36-6/h7-10,13-14,32H,11-12,15H2,1-6H3,(H,28,33)
InChIKeyRDKLGCPXEDPZSY-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.73
Rot. Bonds7

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

3-tert-butyl-5-[3-(2,4-dimethoxyphenyl)-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 71624996) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-tert-butyl-5-[3-(2,4-dimethoxyphenyl)-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name3-tert-butyl-5-[3-(2,4-dimethoxyphenyl)-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID71624996
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name3-tert-butyl-5-[3-(2,4-dimethoxyphenyl)-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCOc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)c(OC)c1
InChIInChI=1S/C27H32N4O5/c1-27(2,3)25-23-24(31(30-25)11-12-32)26(33)28-15-20(29-23)16-7-10-21(35-5)19(13-16)18-9-8-17(34-4)14-22(18)36-6/h7-10,13-14,32H,11-12,15H2,1-6H3,(H,28,33)
InChIKeyRDKLGCPXEDPZSY-UHFFFAOYSA-N
XLogP3.73
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.73
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-(2,4-dimethoxyphenyl)-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The IUPAC name of 3-tert-butyl-5-[3-(2,4-dimethoxyphenyl)-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 71624996) is 3-tert-butyl-5-[3-(2,4-dimethoxyphenyl)-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.
What is the SMILES notation for 3-tert-butyl-5-[3-(2,4-dimethoxyphenyl)-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The canonical SMILES for 3-tert-butyl-5-[3-(2,4-dimethoxyphenyl)-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCO)c4C(=O)NC3)ccc2OC)c(OC)c1.
What is the InChIKey of 3-tert-butyl-5-[3-(2,4-dimethoxyphenyl)-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is RDKLGCPXEDPZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-27(2,3)25-23-24(31(30-25)11-12-32)26(33)28-15-20(29-23)16-7-10-21(35-5)19(13-16)18-9-8-17(34-4)14-22(18)36-6/h7-10,13-14,32H,11-12,15H2,1-6H3,(H,28,33).
What are the key properties of 3-tert-butyl-5-[3-(2,4-dimethoxyphenyl)-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
3-tert-butyl-5-[3-(2,4-dimethoxyphenyl)-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 492.58 g/mol, XLogP of 3.73, 7 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-(2,4-dimethoxyphenyl)-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 71624996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).