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

C29H32N6O3 — CID 59291992

IUPAC12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one
SMILESCOc1ccc(Cn2cnc3c2ncc2[nH]c(=O)n([C@H]4CN(Cc5ccccc5)CC[C@H]4C)c23)cc1OC
InChIInChI=1S/C29H32N6O3/c1-19-11-12-33(15-20-7-5-4-6-8-20)17-23(19)35-27-22(32-29(35)36)14-30-28-26(27)31-18-34(28)16-21-9-10-24(37-2)25(13-21)38-3/h4-10,13-14,18-19,23H,11-12,15-17H2,1-3H3,(H,32,36)/t19-,23+/m1/s1
InChIKeyQPSWCVVVSBUWSG-XXBNENTESA-N
MW512.61 g/mol
LogP4.22
Rot. Bonds7

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

12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one (PubChem CID 59291992) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one.

Molecular Properties

Compound Name12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one
PubChem CID59291992
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one
SMILESCOc1ccc(Cn2cnc3c2ncc2[nH]c(=O)n([C@H]4CN(Cc5ccccc5)CC[C@H]4C)c23)cc1OC
InChIInChI=1S/C29H32N6O3/c1-19-11-12-33(15-20-7-5-4-6-8-20)17-23(19)35-27-22(32-29(35)36)14-30-28-26(27)31-18-34(28)16-21-9-10-24(37-2)25(13-21)38-3/h4-10,13-14,18-19,23H,11-12,15-17H2,1-3H3,(H,32,36)/t19-,23+/m1/s1
InChIKeyQPSWCVVVSBUWSG-XXBNENTESA-N
XLogP4.22
TPSA90.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)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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Related Compounds

12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene
CID 58078746
7-amino-1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-6-[(3,4-dimethoxyphenyl)methylamino]-3H-imidazo[4,5-c]pyridin-2-one
CID 59292048
[7-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-3-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-b]pyridin-6-yl]methanol
CID 58078646
N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxyethenyl)pyrrolo[2,3-b]pyridin-4-amine;methane
CID 160550746
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
2-[1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136881578
(3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid
CID 134702196
3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine
CID 114800709
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263
(4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine
CID 14975313
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334

Frequently Asked Questions

What is the IUPAC name of 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)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-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one (CID 59291992) is 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)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-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)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-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one is COc1ccc(Cn2cnc3c2ncc2[nH]c(=O)n([C@H]4CN(Cc5ccccc5)CC[C@H]4C)c23)cc1OC.
What is the InChIKey of 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one?
The InChIKey is QPSWCVVVSBUWSG-XXBNENTESA-N. The full InChI is InChI=1S/C29H32N6O3/c1-19-11-12-33(15-20-7-5-4-6-8-20)17-23(19)35-27-22(32-29(35)36)14-30-28-26(27)31-18-34(28)16-21-9-10-24(37-2)25(13-21)38-3/h4-10,13-14,18-19,23H,11-12,15-17H2,1-3H3,(H,32,36)/t19-,23+/m1/s1.
What are the key properties of 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one?
12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)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 512.61 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)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 59291992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).