6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C30H36N4O4 — CID 159346135

IUPAC6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(Cc2nc(N3[C@H](C)CCC[C@@H]3C)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1
InChIInChI=1S/C30H36N4O4/c1-19-7-6-8-20(2)34(19)30-31-25(15-21-9-12-23(36-3)13-10-21)28-26(32-30)18-33(29(28)35)17-22-11-14-24(37-4)16-27(22)38-5/h9-14,16,19-20H,6-8,15,17-18H2,1-5H3/t19-,20+
InChIKeyKRJMSVKKNPONKI-BGYRXZFFSA-N
MW516.64 g/mol
LogP5.02
Rot. Bonds8

About 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 159346135) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID159346135
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Name6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(Cc2nc(N3[C@H](C)CCC[C@@H]3C)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1
InChIInChI=1S/C30H36N4O4/c1-19-7-6-8-20(2)34(19)30-31-25(15-21-9-12-23(36-3)13-10-21)28-26(32-30)18-33(29(28)35)17-22-11-14-24(37-4)16-27(22)38-5/h9-14,16,19-20H,6-8,15,17-18H2,1-5H3/t19-,20+
InChIKeyKRJMSVKKNPONKI-BGYRXZFFSA-N
XLogP5.02
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one with MolForge

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Related Compounds

6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(4-methoxyanilino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118395227
4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 162459489
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 147990433
4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane
CID 158777796
methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 118281756
2-chloro-6-[(4-methoxyphenyl)methyl]-4-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129071703
8-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrazino[2,3-e][1,4]diazepine-6,9-dione
CID 102119190
methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate
CID 118347915
2-(2,4-dimethoxyphenyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 110767883
4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 122520195
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 118347830

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 159346135) is 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(Cc2nc(N3[C@H](C)CCC[C@@H]3C)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1.
What is the InChIKey of 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is KRJMSVKKNPONKI-BGYRXZFFSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-19-7-6-8-20(2)34(19)30-31-25(15-21-9-12-23(36-3)13-10-21)28-26(32-30)18-33(29(28)35)17-22-11-14-24(37-4)16-27(22)38-5/h9-14,16,19-20H,6-8,15,17-18H2,1-5H3/t19-,20+.
What are the key properties of 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 516.64 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 159346135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).