1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

C34H47N3O3 — CID 110070524

IUPAC1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N3CCCCC3Cc3ccccc3)ccc21
InChIInChI=1S/C34H47N3O3/c1-27(38)36-20-10-4-2-3-9-19-35(31-17-22-40-23-18-31)26-30-25-29(15-16-33(30)36)34(39)37-21-11-8-14-32(37)24-28-12-6-5-7-13-28/h5-7,12-13,15-16,25,31-32H,2-4,8-11,14,17-24,26H2,1H3
InChIKeyGGRMWNCTXUBMCM-UHFFFAOYSA-N
MW545.77 g/mol
LogP6.22
Rot. Bonds4

About 1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone

1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (PubChem CID 110070524) has the molecular formula C34H47N3O3 and a molecular weight of 545.77 g/mol. Its IUPAC name is 1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
PubChem CID110070524
Molecular FormulaC34H47N3O3
Molecular Weight545.77 g/mol
Exact Mass545.36
IUPAC Name1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N3CCCCC3Cc3ccccc3)ccc21
InChIInChI=1S/C34H47N3O3/c1-27(38)36-20-10-4-2-3-9-19-35(31-17-22-40-23-18-31)26-30-25-29(15-16-33(30)36)34(39)37-21-11-8-14-32(37)24-28-12-6-5-7-13-28/h5-7,12-13,15-16,25,31-32H,2-4,8-11,14,17-24,26H2,1H3
InChIKeyGGRMWNCTXUBMCM-UHFFFAOYSA-N
XLogP6.22
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.77
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone with MolForge

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Related Compounds

2-acetyl-N-(2-methylpropyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110070522
2-acetyl-N-(2-hydroxyethyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 133074112
2-acetyl-N-(cyclopropylmethyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 133073921
2-acetyl-N-[2-(4-fluorophenyl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 133073960
2-acetyl-10-(oxan-4-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 133074171
2-acetyl-N-[2-(1H-indol-3-yl)ethyl]-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 110066850
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
[(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone
CID 95637474
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone
CID 32822886
(2-benzylpyrrolidin-1-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 24627934
1-[5-(4-cyclopentylpiperazine-1-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 134020729

Frequently Asked Questions

What is the IUPAC name of 1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
The IUPAC name of 1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone (CID 110070524) is 1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone.
What is the SMILES notation for 1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
The canonical SMILES for 1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N3CCCCC3Cc3ccccc3)ccc21.
What is the InChIKey of 1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
The InChIKey is GGRMWNCTXUBMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O3/c1-27(38)36-20-10-4-2-3-9-19-35(31-17-22-40-23-18-31)26-30-25-29(15-16-33(30)36)34(39)37-21-11-8-14-32(37)24-28-12-6-5-7-13-28/h5-7,12-13,15-16,25,31-32H,2-4,8-11,14,17-24,26H2,1H3.
What are the key properties of 1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone?
1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone has a molecular weight of 545.77 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[14-(2-benzylpiperidine-1-carbonyl)-10-(oxan-4-yl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 110070524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).