8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

C30H33N5O3 — CID 136505542

IUPAC8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CC2CN(Cc3ccccc3)CC2C1
InChIInChI=1S/C30H33N5O3/c1-19-11-27-25(28-26(29(36)32-27)13-31-35(28)23-7-9-38-10-8-23)12-24(19)30(37)34-17-21-15-33(16-22(21)18-34)14-20-5-3-2-4-6-20/h2-6,11-13,21-23H,7-10,14-18H2,1H3,(H,32,36)
InChIKeySESBSNLTDVYAHK-UHFFFAOYSA-N
MW511.63 g/mol
LogP3.74
Rot. Bonds4

About 8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 136505542) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID136505542
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CC2CN(Cc3ccccc3)CC2C1
InChIInChI=1S/C30H33N5O3/c1-19-11-27-25(28-26(29(36)32-27)13-31-35(28)23-7-9-38-10-8-23)12-24(19)30(37)34-17-21-15-33(16-22(21)18-34)14-20-5-3-2-4-6-20/h2-6,11-13,21-23H,7-10,14-18H2,1H3,(H,32,36)
InChIKeySESBSNLTDVYAHK-UHFFFAOYSA-N
XLogP3.74
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one with MolForge

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Related Compounds

7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505912
7-methyl-8-[4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505824
7-methyl-1-(oxan-4-yl)-8-(4-propylpiperazine-1-carbonyl)-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride
CID 169430023
8-[4-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505829
7-methyl-8-[3-[methyl(3,3,3-trifluoropropyl)amino]azetidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136506005
8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505772
7-methyl-8-[(3S)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505860
methane;7-methyl-8-[(3R)-3-[methyl(propyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride
CID 159177389
8-[4-(5-methoxypentyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride
CID 162307711
7-methyl-8-[(3R)-3-[methyl(3,3,3-trifluoropropyl)amino]pyrrolidine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136506004
8-[(3S)-4-[(1-ethylpyrazol-3-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505856
7-methyl-8-[(3S)-3-methyl-4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505889

Frequently Asked Questions

What is the IUPAC name of 8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
The IUPAC name of 8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (CID 136505542) is 8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CC2CN(Cc3ccccc3)CC2C1.
What is the InChIKey of 8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is SESBSNLTDVYAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-19-11-27-25(28-26(29(36)32-27)13-31-35(28)23-7-9-38-10-8-23)12-24(19)30(37)34-17-21-15-33(16-22(21)18-34)14-20-5-3-2-4-6-20/h2-6,11-13,21-23H,7-10,14-18H2,1H3,(H,32,36).
What are the key properties of 8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 511.63 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 136505542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).