3-[3-(1-benzylpiperidin-4-yl)propanoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15)-trien-2-one

C30H36N2O2 — CID 67796467

IUPAC3-[3-(1-benzylpiperidin-4-yl)propanoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15)-trien-2-one
SMILESO=C(CCC1CCN(Cc2ccccc2)CC1)C1C=C2CCCc3c4c(n(c32)C1=O)CCCC4
InChIInChI=1S/C30H36N2O2/c33-28(14-13-21-15-17-31(18-16-21)20-22-7-2-1-3-8-22)26-19-23-9-6-11-25-24-10-4-5-12-27(24)32(29(23)25)30(26)34/h1-3,7-8,19,21,26H,4-6,9-18,20H2
InChIKeyASLLKGVCHNNIKU-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.62
Rot. Bonds6

About 3-[3-(1-benzylpiperidin-4-yl)propanoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15)-trien-2-one

3-[3-(1-benzylpiperidin-4-yl)propanoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15)-trien-2-one (PubChem CID 67796467) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 3-[3-(1-benzylpiperidin-4-yl)propanoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15)-trien-2-one.

Molecular Properties

Compound Name3-[3-(1-benzylpiperidin-4-yl)propanoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15)-trien-2-one
PubChem CID67796467
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name3-[3-(1-benzylpiperidin-4-yl)propanoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15)-trien-2-one
SMILESO=C(CCC1CCN(Cc2ccccc2)CC1)C1C=C2CCCc3c4c(n(c32)C1=O)CCCC4
InChIInChI=1S/C30H36N2O2/c33-28(14-13-21-15-17-31(18-16-21)20-22-7-2-1-3-8-22)26-19-23-9-6-11-25-24-10-4-5-12-27(24)32(29(23)25)30(26)34/h1-3,7-8,19,21,26H,4-6,9-18,20H2
InChIKeyASLLKGVCHNNIKU-UHFFFAOYSA-N
XLogP5.62
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzylazepan-4-yl)propanoic acid
CID 82624039
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
1-(2-benzyl-1,3,4,5-tetrahydro-2-benzazepin-1-yl)-3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propan-1-one
CID 56991841
1-[2-(1-benzylpiperidin-4-yl)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154996662
1-(1,3-benzothiazol-2-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 15872236
3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid
CID 65477435
3-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216848
1-(1-acetyl-2,3,4,5-tetrahydro-1-benzazepin-8-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one
CID 19108439
3-(1-benzylpiperidin-4-yl)-1-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)propan-1-one
CID 46889354
4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-[2-[(2-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]butan-1-one
CID 18620598
4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]-2-methylbenzoic acid;dihydrochloride
CID 139815073
N-benzyl-N-[2-(1-benzylpiperidin-4-yl)ethyl]benzamide
CID 14553502

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzylpiperidin-4-yl)propanoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15)-trien-2-one?
The IUPAC name of 3-[3-(1-benzylpiperidin-4-yl)propanoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15)-trien-2-one (CID 67796467) is 3-[3-(1-benzylpiperidin-4-yl)propanoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15)-trien-2-one.
What is the SMILES notation for 3-[3-(1-benzylpiperidin-4-yl)propanoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15)-trien-2-one?
The canonical SMILES for 3-[3-(1-benzylpiperidin-4-yl)propanoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15)-trien-2-one is O=C(CCC1CCN(Cc2ccccc2)CC1)C1C=C2CCCc3c4c(n(c32)C1=O)CCCC4.
What is the InChIKey of 3-[3-(1-benzylpiperidin-4-yl)propanoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15)-trien-2-one?
The InChIKey is ASLLKGVCHNNIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2/c33-28(14-13-21-15-17-31(18-16-21)20-22-7-2-1-3-8-22)26-19-23-9-6-11-25-24-10-4-5-12-27(24)32(29(23)25)30(26)34/h1-3,7-8,19,21,26H,4-6,9-18,20H2.
What are the key properties of 3-[3-(1-benzylpiperidin-4-yl)propanoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15)-trien-2-one?
3-[3-(1-benzylpiperidin-4-yl)propanoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15)-trien-2-one has a molecular weight of 456.63 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzylpiperidin-4-yl)propanoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15)-trien-2-one is sourced from PubChem (CID 67796467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).