6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one

C25H25N7O3 — CID 163836653

IUPAC6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one
SMILESCOc1ccc2nc(N3CC4CN(C(=O)c5cc(C)ccc5-n5nccn5)CC4C3)[nH]c(=O)c2c1
InChIInChI=1S/C25H25N7O3/c1-15-3-6-22(32-26-7-8-27-32)20(9-15)24(34)30-11-16-13-31(14-17(16)12-30)25-28-21-5-4-18(35-2)10-19(21)23(33)29-25/h3-10,16-17H,11-14H2,1-2H3,(H,28,29,33)
InChIKeyOIIFEXUBCNMCRE-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.03
Rot. Bonds4

About 6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one

6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one (PubChem CID 163836653) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one
PubChem CID163836653
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one
SMILESCOc1ccc2nc(N3CC4CN(C(=O)c5cc(C)ccc5-n5nccn5)CC4C3)[nH]c(=O)c2c1
InChIInChI=1S/C25H25N7O3/c1-15-3-6-22(32-26-7-8-27-32)20(9-15)24(34)30-11-16-13-31(14-17(16)12-30)25-28-21-5-4-18(35-2)10-19(21)23(33)29-25/h3-10,16-17H,11-14H2,1-2H3,(H,28,29,33)
InChIKeyOIIFEXUBCNMCRE-UHFFFAOYSA-N
XLogP2.03
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one with MolForge

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Related Compounds

6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one
CID 141456166
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67116208
[(3aR,6aS)-2-(4-methylfuro[3,2-d]pyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 168869599
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52917537
N-[3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)amino]propyl]-2-(triazol-2-yl)benzamide
CID 145233989
[5-(3-methoxy-6-methylpyrazin-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 178180963
[5-methoxy-2-(triazol-2-yl)phenyl]-[8-(4-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 77283417
5-methyl-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
CID 137137554
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-(6-methoxy-2-methylquinolin-4-yl)methanone
CID 124590384
[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride
CID 67982219
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methoxy-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 70981814
1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one
CID 118870555

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one (CID 163836653) is 6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one is COc1ccc2nc(N3CC4CN(C(=O)c5cc(C)ccc5-n5nccn5)CC4C3)[nH]c(=O)c2c1.
What is the InChIKey of 6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one?
The InChIKey is OIIFEXUBCNMCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-15-3-6-22(32-26-7-8-27-32)20(9-15)24(34)30-11-16-13-31(14-17(16)12-30)25-28-21-5-4-18(35-2)10-19(21)23(33)29-25/h3-10,16-17H,11-14H2,1-2H3,(H,28,29,33).
What are the key properties of 6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one?
6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one has a molecular weight of 471.52 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 163836653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).