2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C23H28N4 — CID 1441230

IUPAC2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCc1cccc(-c2cc3nc4c(c(N5C[C@@H](C)C[C@H](C)C5)n3n2)CCC4)c1
InChIInChI=1S/C23H28N4/c1-15-6-4-7-18(11-15)21-12-22-24-20-9-5-8-19(20)23(27(22)25-21)26-13-16(2)10-17(3)14-26/h4,6-7,11-12,16-17H,5,8-10,13-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyQNXSKFGTXRPOHF-IRXDYDNUSA-N
MW360.51 g/mol
LogP4.68
Rot. Bonds2

About 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 1441230) has the molecular formula C23H28N4 and a molecular weight of 360.51 g/mol. Its IUPAC name is 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID1441230
Molecular FormulaC23H28N4
Molecular Weight360.51 g/mol
Exact Mass360.23
IUPAC Name2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCc1cccc(-c2cc3nc4c(c(N5C[C@@H](C)C[C@H](C)C5)n3n2)CCC4)c1
InChIInChI=1S/C23H28N4/c1-15-6-4-7-18(11-15)21-12-22-24-20-9-5-8-19(20)23(27(22)25-21)26-13-16(2)10-17(3)14-26/h4,6-7,11-12,16-17H,5,8-10,13-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyQNXSKFGTXRPOHF-IRXDYDNUSA-N
XLogP4.68
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene with MolForge

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Related Compounds

2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 1441247
1-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidin-4-ol
CID 1441698
2-(3-fluorophenyl)-9-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 3230127
1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone
CID 1441727
[2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium
CID 7440614
2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82269902
4-chloro-2-(3-methylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 118037185
9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 3230152
7-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidine
CID 1441109
7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidine
CID 1441107
2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 18524600
7-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine
CID 7440837

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 1441230) is 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is Cc1cccc(-c2cc3nc4c(c(N5C[C@@H](C)C[C@H](C)C5)n3n2)CCC4)c1.
What is the InChIKey of 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is QNXSKFGTXRPOHF-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H28N4/c1-15-6-4-7-18(11-15)21-12-22-24-20-9-5-8-19(20)23(27(22)25-21)26-13-16(2)10-17(3)14-26/h4,6-7,11-12,16-17H,5,8-10,13-14H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 360.51 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 1441230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).