(8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one

C27H27N3O5 — CID 42581218

IUPAC(8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
SMILESCOCc1nn2c3c(cnc2c1-c1ccc(OC)cc1)C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C3
InChIInChI=1S/C27H27N3O5/c1-32-15-21-26(16-5-8-19(33-2)9-6-16)27-28-14-20-22(30(27)29-21)11-18(12-23(20)31)17-7-10-24(34-3)25(13-17)35-4/h5-10,13-14,18H,11-12,15H2,1-4H3/t18-/m0/s1
InChIKeyVEJRQYXOWXLGJO-SFHVURJKSA-N
MW473.53 g/mol
LogP4.48
Rot. Bonds7

About (8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one

(8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one (PubChem CID 42581218) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one.

Molecular Properties

Compound Name(8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
PubChem CID42581218
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name(8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
SMILESCOCc1nn2c3c(cnc2c1-c1ccc(OC)cc1)C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C3
InChIInChI=1S/C27H27N3O5/c1-32-15-21-26(16-5-8-19(33-2)9-6-16)27-28-14-20-22(30(27)29-21)11-18(12-23(20)31)17-7-10-24(34-3)25(13-17)35-4/h5-10,13-14,18H,11-12,15H2,1-4H3/t18-/m0/s1
InChIKeyVEJRQYXOWXLGJO-SFHVURJKSA-N
XLogP4.48
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-8-phenyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 17198644
2-(methoxymethyl)-8-(4-methoxyphenyl)-3-phenyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 17190733
3-(3-chlorophenyl)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 16584284
2-(methoxymethyl)-3-(4-methoxyphenyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 17198626
6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
CID 17228245
8-(3-chlorophenyl)-2-(methoxymethyl)-3-phenyl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 16585169
6-(3-chlorophenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503931
(6R)-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 29101050
(8S)-3-(4-methoxyphenyl)-2-propan-2-yl-8-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 41386912
methyl 8-(4-methoxyphenyl)-6-oxo-8,9-dihydro-7H-pyrazolo[1,5-a]quinazoline-3-carboxylate
CID 66506033
(8S)-3-(4-fluorophenyl)-2-methyl-8-(4-methylphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 40769140
3-(4-chlorophenyl)-8-(2-methoxyphenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 4970099

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one?
The IUPAC name of (8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one (CID 42581218) is (8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one.
What is the SMILES notation for (8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one?
The canonical SMILES for (8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one is COCc1nn2c3c(cnc2c1-c1ccc(OC)cc1)C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C3.
What is the InChIKey of (8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one?
The InChIKey is VEJRQYXOWXLGJO-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-32-15-21-26(16-5-8-19(33-2)9-6-16)27-28-14-20-22(30(27)29-21)11-18(12-23(20)31)17-7-10-24(34-3)25(13-17)35-4/h5-10,13-14,18H,11-12,15H2,1-4H3/t18-/m0/s1.
What are the key properties of (8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one?
(8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one has a molecular weight of 473.53 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one is sourced from PubChem (CID 42581218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).