2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone

C22H23N5O — CID 163337193

IUPAC2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone
SMILESCc1ccccc1CC(=O)N1[C@@H]2CC[C@H]1Cc1nnc(-c3cccnc3)n1C2
InChIInChI=1S/C22H23N5O/c1-15-5-2-3-6-16(15)11-21(28)27-18-8-9-19(27)14-26-20(12-18)24-25-22(26)17-7-4-10-23-13-17/h2-7,10,13,18-19H,8-9,11-12,14H2,1H3/t18-,19+/m0/s1
InChIKeyMVBIIUGXXXDPNR-RBUKOAKNSA-N
MW373.46 g/mol
LogP2.81
Rot. Bonds3

About 2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone

2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone (PubChem CID 163337193) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone
PubChem CID163337193
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone
SMILESCc1ccccc1CC(=O)N1[C@@H]2CC[C@H]1Cc1nnc(-c3cccnc3)n1C2
InChIInChI=1S/C22H23N5O/c1-15-5-2-3-6-16(15)11-21(28)27-18-8-9-19(27)14-26-20(12-18)24-25-22(26)17-7-4-10-23-13-17/h2-7,10,13,18-19H,8-9,11-12,14H2,1H3/t18-,19+/m0/s1
InChIKeyMVBIIUGXXXDPNR-RBUKOAKNSA-N
XLogP2.81
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone with MolForge

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Related Compounds

(3,5-dimethylphenyl)-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
CID 163336652
(1-methylpyrazol-4-yl)-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
CID 163336171
oxan-4-yl-[(1R,9S)-4-phenyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
CID 163336169
1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-3-ylethanone
CID 163336378
1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone
CID 163337565
1-[(1R,9S)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenylmethoxyethanone
CID 171689322
1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone
CID 163336089
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2360333
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8916607
2-(2-methylphenyl)-1-(3-pyridin-3-ylspiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155860808
2-(2-methoxyphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 119103733
4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one
CID 121116894

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone?
The IUPAC name of 2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone (CID 163337193) is 2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone?
The canonical SMILES for 2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone is Cc1ccccc1CC(=O)N1[C@@H]2CC[C@H]1Cc1nnc(-c3cccnc3)n1C2.
What is the InChIKey of 2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone?
The InChIKey is MVBIIUGXXXDPNR-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H23N5O/c1-15-5-2-3-6-16(15)11-21(28)27-18-8-9-19(27)14-26-20(12-18)24-25-22(26)17-7-4-10-23-13-17/h2-7,10,13,18-19H,8-9,11-12,14H2,1H3/t18-,19+/m0/s1.
What are the key properties of 2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone?
2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone has a molecular weight of 373.46 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-1-[(1R,9S)-4-pyridin-3-yl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone is sourced from PubChem (CID 163337193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).