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

C26H31N5O4 — CID 71624871

IUPAC3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(6-methoxy-3-pyridinyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCOc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)cn1
InChIInChI=1S/C26H31N5O4/c1-26(2,3)24-22-23(31(30-24)11-6-12-32)25(33)28-15-19(29-22)16-7-9-20(34-4)18(13-16)17-8-10-21(35-5)27-14-17/h7-10,13-14,32H,6,11-12,15H2,1-5H3,(H,28,33)
InChIKeyNIQGDYZTRFVZLQ-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.51
Rot. Bonds7

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

3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(6-methoxy-3-pyridinyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 71624871) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID71624871
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(6-methoxy-3-pyridinyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCOc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)cn1
InChIInChI=1S/C26H31N5O4/c1-26(2,3)24-22-23(31(30-24)11-6-12-32)25(33)28-15-19(29-22)16-7-9-20(34-4)18(13-16)17-8-10-21(35-5)27-14-17/h7-10,13-14,32H,6,11-12,15H2,1-5H3,(H,28,33)
InChIKeyNIQGDYZTRFVZLQ-UHFFFAOYSA-N
XLogP3.51
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 71624871) is 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is COc1ccc(-c2cc(C3=Nc4c(C(C)(C)C)nn(CCCO)c4C(=O)NC3)ccc2OC)cn1.
What is the InChIKey of 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(6-methoxy-3-pyridinyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is NIQGDYZTRFVZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-26(2,3)24-22-23(31(30-24)11-6-12-32)25(33)28-15-19(29-22)16-7-9-20(34-4)18(13-16)17-8-10-21(35-5)27-14-17/h7-10,13-14,32H,6,11-12,15H2,1-5H3,(H,28,33).
What are the key properties of 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(6-methoxy-3-pyridinyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(6-methoxy-3-pyridinyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 477.57 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(6-methoxy-3-pyridinyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 71624871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).