(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one

C25H26N4O5S — CID 41218868

IUPAC(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1Nc2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H26N4O5S/c1-15-23(16(2)29(27-15)18-9-10-35(31,32)13-18)24-26-20-6-4-3-5-19(20)25(30)28(24)12-17-7-8-21-22(11-17)34-14-33-21/h3-8,11,18,24,26H,9-10,12-14H2,1-2H3/t18-,24-/m1/s1
InChIKeyRHYBZGKTTIDKGV-HOYKHHGWSA-N
MW494.57 g/mol
LogP3.35
Rot. Bonds4

About (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one

(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one (PubChem CID 41218868) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one
PubChem CID41218868
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1Nc2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H26N4O5S/c1-15-23(16(2)29(27-15)18-9-10-35(31,32)13-18)24-26-20-6-4-3-5-19(20)25(30)28(24)12-17-7-8-21-22(11-17)34-14-33-21/h3-8,11,18,24,26H,9-10,12-14H2,1-2H3/t18-,24-/m1/s1
InChIKeyRHYBZGKTTIDKGV-HOYKHHGWSA-N
XLogP3.35
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41218859
(2R)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 40968052
(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 41243162
(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007805
3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 55355501
3-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butylpyrazol-4-yl)-1,2-dihydroquinazolin-4-one
CID 60525788
(2R)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one
CID 40858093
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007821
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one
CID 39997338
(2S)-2-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 25340317
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007818
(2S)-2-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-3-(4-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 41083952

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one (CID 41218868) is (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H]1Nc2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one?
The InChIKey is RHYBZGKTTIDKGV-HOYKHHGWSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-15-23(16(2)29(27-15)18-9-10-35(31,32)13-18)24-26-20-6-4-3-5-19(20)25(30)28(24)12-17-7-8-21-22(11-17)34-14-33-21/h3-8,11,18,24,26H,9-10,12-14H2,1-2H3/t18-,24-/m1/s1.
What are the key properties of (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one?
(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one has a molecular weight of 494.57 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 41218868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).