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

C27H34N6O3 — CID 71624995

IUPAC3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCOc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)cc1C
InChIInChI=1S/C27H34N6O3/c1-16-12-22(32(5)6)28-14-19(16)18-13-17(8-9-21(18)36-7)20-15-29-26(35)24-23(30-20)25(27(2,3)4)31-33(24)10-11-34/h8-9,12-14,34H,10-11,15H2,1-7H3,(H,29,35)
InChIKeyOQFJVKISHDFZAI-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.48
Rot. Bonds6

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

3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 71624995) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID71624995
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCOc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)cc1C
InChIInChI=1S/C27H34N6O3/c1-16-12-22(32(5)6)28-14-19(16)18-13-17(8-9-21(18)36-7)20-15-29-26(35)24-23(30-20)25(27(2,3)4)31-33(24)10-11-34/h8-9,12-14,34H,10-11,15H2,1-7H3,(H,29,35)
InChIKeyOQFJVKISHDFZAI-UHFFFAOYSA-N
XLogP3.48
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.48
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-[6-(dimethylamino)-4-methyl-3-pyridinyl]-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-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 71624995) is 3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-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-[6-(dimethylamino)-4-methyl-3-pyridinyl]-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-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCO)c3C(=O)NC2)cc1-c1cnc(N(C)C)cc1C.
What is the InChIKey of 3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is OQFJVKISHDFZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-16-12-22(32(5)6)28-14-19(16)18-13-17(8-9-21(18)36-7)20-15-29-26(35)24-23(30-20)25(27(2,3)4)31-33(24)10-11-34/h8-9,12-14,34H,10-11,15H2,1-7H3,(H,29,35).
What are the key properties of 3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
3-tert-butyl-5-[3-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 490.61 g/mol, XLogP of 3.48, 6 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-[6-(dimethylamino)-4-methyl-3-pyridinyl]-4-methoxyphenyl]-1-(2-hydroxyethyl)-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 71624995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).