1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one

C30H34N2O — CID 22980160

IUPAC1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one
SMILESO=C(CCC1CCNCC1)c1ccc2c(c1)CN(Cc1ccccc1)c1ccccc1CC2
InChIInChI=1S/C30H34N2O/c33-30(15-10-23-16-18-31-19-17-23)27-14-12-25-11-13-26-8-4-5-9-29(26)32(22-28(25)20-27)21-24-6-2-1-3-7-24/h1-9,12,14,20,23,31H,10-11,13,15-19,21-22H2
InChIKeyAQQGJGPWBDUBJC-UHFFFAOYSA-N
MW438.62 g/mol
LogP5.95
Rot. Bonds6

About 1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one

1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one (PubChem CID 22980160) has the molecular formula C30H34N2O and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one
PubChem CID22980160
Molecular FormulaC30H34N2O
Molecular Weight438.62 g/mol
Exact Mass438.27
IUPAC Name1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one
SMILESO=C(CCC1CCNCC1)c1ccc2c(c1)CN(Cc1ccccc1)c1ccccc1CC2
InChIInChI=1S/C30H34N2O/c33-30(15-10-23-16-18-31-19-17-23)27-14-12-25-11-13-26-8-4-5-9-29(26)32(22-28(25)20-27)21-24-6-2-1-3-7-24/h1-9,12,14,20,23,31H,10-11,13,15-19,21-22H2
InChIKeyAQQGJGPWBDUBJC-UHFFFAOYSA-N
XLogP5.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one with MolForge

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Related Compounds

1-[3-(naphthalen-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-piperidin-4-ylpropan-1-one
CID 22980118
1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride
CID 18620857
1-[4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-piperidin-4-ylpropan-1-one
CID 70026761
3-(1-benzylpiperidin-4-yl)-1-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)propan-1-one
CID 46889354
1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 18620639
1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 19108439
3-(azepan-4-yl)-1-phenylpropan-1-one
CID 142133654
1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 21108299
1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one
CID 18621034
3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride
CID 139815100
N-(1-benzylpyrrolidin-3-yl)-4-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butanamide
CID 21108392
3-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 19108487

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one?
The IUPAC name of 1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one (CID 22980160) is 1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one.
What is the SMILES notation for 1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one?
The canonical SMILES for 1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one is O=C(CCC1CCNCC1)c1ccc2c(c1)CN(Cc1ccccc1)c1ccccc1CC2.
What is the InChIKey of 1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one?
The InChIKey is AQQGJGPWBDUBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O/c33-30(15-10-23-16-18-31-19-17-23)27-14-12-25-11-13-26-8-4-5-9-29(26)32(22-28(25)20-27)21-24-6-2-1-3-7-24/h1-9,12,14,20,23,31H,10-11,13,15-19,21-22H2.
What are the key properties of 1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one?
1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one has a molecular weight of 438.62 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-11,12-dihydro-6H-benzo[c][1]benzazocin-8-yl)-3-piperidin-4-ylpropan-1-one is sourced from PubChem (CID 22980160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).