1-[4-(4-benzyl-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C26H27N3O — CID 67757232

IUPAC1-[4-(4-benzyl-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CC=C(C2c3ccccc3CCc3cnn(Cc4ccccc4)c32)CC1
InChIInChI=1S/C26H27N3O/c1-19(30)28-15-13-22(14-16-28)25-24-10-6-5-9-21(24)11-12-23-17-27-29(26(23)25)18-20-7-3-2-4-8-20/h2-10,13,17,25H,11-12,14-16,18H2,1H3
InChIKeySXGAAXADSLEVBG-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.34
Rot. Bonds3

About 1-[4-(4-benzyl-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-(4-benzyl-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 67757232) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[4-(4-benzyl-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-benzyl-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID67757232
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name1-[4-(4-benzyl-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CC=C(C2c3ccccc3CCc3cnn(Cc4ccccc4)c32)CC1
InChIInChI=1S/C26H27N3O/c1-19(30)28-15-13-22(14-16-28)25-24-10-6-5-9-21(24)11-12-23-17-27-29(26(23)25)18-20-7-3-2-4-8-20/h2-10,13,17,25H,11-12,14-16,18H2,1H3
InChIKeySXGAAXADSLEVBG-UHFFFAOYSA-N
XLogP4.34
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[4-(4-benzyl-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Related Compounds

1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridine
CID 21474133
1-benzyl-N-(2,3-dihydro-1H-inden-1-yl)-5-ethylpyrazole-4-carboxamide
CID 78873081
1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxamide
CID 163294861
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
1-benzyl-4,5-dihydrobenzo[g]indazole
CID 134834345
4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol
CID 67756184
1-(1-benzyl-5-fluoropyrazol-4-yl)ethanone
CID 115030502
2-benzyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 23333363
1-benzyl-5-fluoropyrazole-4-carboxylic acid
CID 115031839
ethyl (5S)-1-benzyl-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 129354303
(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 146125041
1-[4-(2-prop-2-enyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 21474132

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzyl-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-benzyl-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 67757232) is 1-[4-(4-benzyl-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-benzyl-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-benzyl-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1CC=C(C2c3ccccc3CCc3cnn(Cc4ccccc4)c32)CC1.
What is the InChIKey of 1-[4-(4-benzyl-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is SXGAAXADSLEVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-19(30)28-15-13-22(14-16-28)25-24-10-6-5-9-21(24)11-12-23-17-27-29(26(23)25)18-20-7-3-2-4-8-20/h2-10,13,17,25H,11-12,14-16,18H2,1H3.
What are the key properties of 1-[4-(4-benzyl-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-(4-benzyl-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 397.52 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzyl-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 67757232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).