(2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C17H22N4 — CID 92560886

IUPAC(2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCc1cccc(CN2C[C@H]3CCc4nnc(C)n4[C@H]3C2)c1
InChIInChI=1S/C17H22N4/c1-12-4-3-5-14(8-12)9-20-10-15-6-7-17-19-18-13(2)21(17)16(15)11-20/h3-5,8,15-16H,6-7,9-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyOSMLWAOFYZNYJM-CVEARBPZSA-N
MW282.39 g/mol
LogP2.51
Rot. Bonds2

About (2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

(2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 92560886) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is (2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID92560886
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name(2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCc1cccc(CN2C[C@H]3CCc4nnc(C)n4[C@H]3C2)c1
InChIInChI=1S/C17H22N4/c1-12-4-3-5-14(8-12)9-20-10-15-6-7-17-19-18-13(2)21(17)16(15)11-20/h3-5,8,15-16H,6-7,9-11H2,1-2H3/t15-,16+/m1/s1
InChIKeyOSMLWAOFYZNYJM-CVEARBPZSA-N
XLogP2.51
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,6R)-12-methyl-4-(pyridin-4-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92565932
(2R,6R)-12-methyl-4-(thiophen-2-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92565931
3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 171523193
(2R,6R)-4-(cyclohexylmethyl)-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92565924
(2R,6R)-12-pyridin-3-yl-4-(pyridin-3-ylmethyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92570708
(4aS,8aR)-6-[(3-methylphenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133115959
1-[(3-methylphenyl)methyl]piperidin-3-ol
CID 23792038
1-[(3-methylphenyl)methyl]-4-propan-2-ylpiperidine
CID 153136361
3-azido-1-[(3-methylphenyl)methyl]azetidine
CID 121200162
(3S)-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 24904607
4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine
CID 114682467
6-[(3-methylphenyl)methyl]-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine
CID 123403023

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 92560886) is (2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Cc1cccc(CN2C[C@H]3CCc4nnc(C)n4[C@H]3C2)c1.
What is the InChIKey of (2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is OSMLWAOFYZNYJM-CVEARBPZSA-N. The full InChI is InChI=1S/C17H22N4/c1-12-4-3-5-14(8-12)9-20-10-15-6-7-17-19-18-13(2)21(17)16(15)11-20/h3-5,8,15-16H,6-7,9-11H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 282.39 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-12-methyl-4-[(3-methylphenyl)methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 92560886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).