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

C30H33N5O2 — CID 58078746

IUPAC12-[(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
SMILESCOc1ccc(Cn2cnc3c2ncc2ccn([C@H]4CN(Cc5ccccc5)CC[C@H]4C)c23)cc1OC
InChIInChI=1S/C30H33N5O2/c1-21-11-13-33(17-22-7-5-4-6-8-22)19-25(21)35-14-12-24-16-31-30-28(29(24)35)32-20-34(30)18-23-9-10-26(36-2)27(15-23)37-3/h4-10,12,14-16,20-21,25H,11,13,17-19H2,1-3H3/t21-,25+/m1/s1
InChIKeyLRCMSPGROLCDML-BWKNWUBXSA-N
MW495.63 g/mol
LogP5.53
Rot. Bonds7

About 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

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 (PubChem CID 58078746) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[(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
PubChem CID58078746
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC Name12-[(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
SMILESCOc1ccc(Cn2cnc3c2ncc2ccn([C@H]4CN(Cc5ccccc5)CC[C@H]4C)c23)cc1OC
InChIInChI=1S/C30H33N5O2/c1-21-11-13-33(17-22-7-5-4-6-8-22)19-25(21)35-14-12-24-16-31-30-28(29(24)35)32-20-34(30)18-23-9-10-26(36-2)27(15-23)37-3/h4-10,12,14-16,20-21,25H,11,13,17-19H2,1-3H3/t21-,25+/m1/s1
InChIKeyLRCMSPGROLCDML-BWKNWUBXSA-N
XLogP5.53
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one
CID 59291992
[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
3-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 66726458
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
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
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120913068
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-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 89411352
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 71264259

Frequently Asked Questions

What is the IUPAC name of 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cn2cnc3c2ncc2ccn([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]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene?
The InChIKey is LRCMSPGROLCDML-BWKNWUBXSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-21-11-13-33(17-22-7-5-4-6-8-22)19-25(21)35-14-12-24-16-31-30-28(29(24)35)32-20-34(30)18-23-9-10-26(36-2)27(15-23)37-3/h4-10,12,14-16,20-21,25H,11,13,17-19H2,1-3H3/t21-,25+/m1/s1.
What are the key properties of 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-5-[(3,4-dimethoxyphenyl)methyl]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene?
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 has a molecular weight of 495.63 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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]-3,5,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaene is sourced from PubChem (CID 58078746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).