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

C20H22N6O — CID 59292034

IUPAC12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one
SMILESC[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1c(=O)[nH]c2cnc3nc[nH]c3c21
InChIInChI=1S/C20H22N6O/c1-13-7-8-25(10-14-5-3-2-4-6-14)11-16(13)26-18-15(24-20(26)27)9-21-19-17(18)22-12-23-19/h2-6,9,12-13,16H,7-8,10-11H2,1H3,(H,24,27)(H,21,22,23)/t13-,16+/m1/s1
InChIKeyQISUELYHLRCKTK-CJNGLKHVSA-N
MW362.44 g/mol
LogP2.68
Rot. Bonds3

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

12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one (PubChem CID 59292034) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one.

Molecular Properties

Compound Name12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one
PubChem CID59292034
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one
SMILESC[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1c(=O)[nH]c2cnc3nc[nH]c3c21
InChIInChI=1S/C20H22N6O/c1-13-7-8-25(10-14-5-3-2-4-6-14)11-16(13)26-18-15(24-20(26)27)9-21-19-17(18)22-12-23-19/h2-6,9,12-13,16H,7-8,10-11H2,1H3,(H,24,27)(H,21,22,23)/t13-,16+/m1/s1
InChIKeyQISUELYHLRCKTK-CJNGLKHVSA-N
XLogP2.68
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-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]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraen-11-one
CID 59291992
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
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
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-9-(iodomethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 89411352
(3R,4S)-1-benzyl-3-methylpiperidine-4-carbaldehyde
CID 87248357
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 15953425
13-(1-benzyl-4-methylpiperidin-3-yl)-11-oxa-5,7,13-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene
CID 78055436
(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
CID 97176910
3-(1-benzylpiperidin-4-yl)-5-fluoro-1H-benzimidazol-2-one
CID 139785932
(1-benzyl-3-methylpiperidin-4-yl)methanol
CID 130927897
1-benzyl-4-methylpiperidin-3-ol;methanesulfonic acid
CID 87886924

Frequently Asked Questions

What is the IUPAC name of 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one?
The IUPAC name of 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one (CID 59292034) is 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one.
What is the SMILES notation for 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one?
The canonical SMILES for 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one is C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1c(=O)[nH]c2cnc3nc[nH]c3c21.
What is the InChIKey of 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one?
The InChIKey is QISUELYHLRCKTK-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H22N6O/c1-13-7-8-25(10-14-5-3-2-4-6-14)11-16(13)26-18-15(24-20(26)27)9-21-19-17(18)22-12-23-19/h2-6,9,12-13,16H,7-8,10-11H2,1H3,(H,24,27)(H,21,22,23)/t13-,16+/m1/s1.
What are the key properties of 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one?
12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one has a molecular weight of 362.44 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3,5,7,10,12-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8-tetraen-11-one is sourced from PubChem (CID 59292034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).