12-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one

C30H34N6O3 — CID 68593219

IUPAC12-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one
SMILESCOc1ccc(Cn2cnc3c2ncc2c3n([C@@H]3CN(Cc4ccccc4)CC[C@@H]3C)c(=O)n2C)cc1OC
InChIInChI=1S/C30H34N6O3/c1-20-12-13-34(16-21-8-6-5-7-9-21)18-24(20)36-28-23(33(2)30(36)37)15-31-29-27(28)32-19-35(29)17-22-10-11-25(38-3)26(14-22)39-4/h5-11,14-15,19-20,24H,12-13,16-18H2,1-4H3/t20-,24+/m0/s1
InChIKeyTZEZAKFQFIOUBS-GBXCKJPGSA-N
MW526.64 g/mol
LogP4.23
Rot. Bonds7

About 12-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one

12-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one (PubChem CID 68593219) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 12-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one.

Molecular Properties

Compound Name12-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one
PubChem CID68593219
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name12-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one
SMILESCOc1ccc(Cn2cnc3c2ncc2c3n([C@@H]3CN(Cc4ccccc4)CC[C@@H]3C)c(=O)n2C)cc1OC
InChIInChI=1S/C30H34N6O3/c1-20-12-13-34(16-21-8-6-5-7-9-21)18-24(20)36-28-23(33(2)30(36)37)15-31-29-27(28)32-19-35(29)17-22-10-11-25(38-3)26(14-22)39-4/h5-11,14-15,19-20,24H,12-13,16-18H2,1-4H3/t20-,24+/m0/s1
InChIKeyTZEZAKFQFIOUBS-GBXCKJPGSA-N
XLogP4.23
TPSA79.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 12-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one?
The IUPAC name of 12-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one (CID 68593219) is 12-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one.
What is the SMILES notation for 12-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one?
The canonical SMILES for 12-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one is COc1ccc(Cn2cnc3c2ncc2c3n([C@@H]3CN(Cc4ccccc4)CC[C@@H]3C)c(=O)n2C)cc1OC.
What is the InChIKey of 12-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one?
The InChIKey is TZEZAKFQFIOUBS-GBXCKJPGSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-20-12-13-34(16-21-8-6-5-7-9-21)18-24(20)36-28-23(33(2)30(36)37)15-31-29-27(28)32-19-35(29)17-22-10-11-25(38-3)26(14-22)39-4/h5-11,14-15,19-20,24H,12-13,16-18H2,1-4H3/t20-,24+/m0/s1.
What are the key properties of 12-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one?
12-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one has a molecular weight of 526.64 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one is sourced from PubChem (CID 68593219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).