4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide

C29H44N4O2 — CID 110195792

IUPAC4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H44N4O2/c1-22(34)33-21-24-10-6-16-32-17-7-11-26(29(24)32)27(33)12-5-13-28(35)30-25-14-18-31(19-15-25)20-23-8-3-2-4-9-23/h2-4,8-9,24-27,29H,5-7,10-21H2,1H3,(H,30,35)/t24-,26+,27+,29-/m0/s1
InChIKeyUTQQQUVZBYXNEB-JGOFXRRVSA-N
MW480.70 g/mol
LogP3.66
Rot. Bonds7

About 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide

4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide (PubChem CID 110195792) has the molecular formula C29H44N4O2 and a molecular weight of 480.70 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide
PubChem CID110195792
Molecular FormulaC29H44N4O2
Molecular Weight480.70 g/mol
Exact Mass480.35
IUPAC Name4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide
SMILESCC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H44N4O2/c1-22(34)33-21-24-10-6-16-32-17-7-11-26(29(24)32)27(33)12-5-13-28(35)30-25-14-18-31(19-15-25)20-23-8-3-2-4-9-23/h2-4,8-9,24-27,29H,5-7,10-21H2,1H3,(H,30,35)/t24-,26+,27+,29-/m0/s1
InChIKeyUTQQQUVZBYXNEB-JGOFXRRVSA-N
XLogP3.66
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide with MolForge

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Related Compounds

N-(1-benzylpiperidin-4-yl)-4-[(5R,6R,9S,13S)-7-(pyridin-3-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanamide
CID 110875488
4-[(5R,6R,9S,13S)-7-(furan-2-carbonyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-phenylbutanamide
CID 110875395
4-[(5R,6R,9R,13S)-7-[(3-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676695
4-amino-N-(1-benzylpiperidin-4-yl)butanamide;dihydrochloride
CID 119827625
4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676694
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-phenylbutanamide
CID 51947538
N'-(1-benzylpiperidin-4-yl)butanediamide
CID 151114474
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide
CID 11932070
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide
CID 171153752
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 110195812
N-(1-benzylpiperidin-4-yl)-5-(dithiolan-3-yl)pentanamide
CID 71755098
N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide (CID 110195792) is 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide is CC(=O)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCC(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide?
The InChIKey is UTQQQUVZBYXNEB-JGOFXRRVSA-N. The full InChI is InChI=1S/C29H44N4O2/c1-22(34)33-21-24-10-6-16-32-17-7-11-26(29(24)32)27(33)12-5-13-28(35)30-25-14-18-31(19-15-25)20-23-8-3-2-4-9-23/h2-4,8-9,24-27,29H,5-7,10-21H2,1H3,(H,30,35)/t24-,26+,27+,29-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide?
4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide has a molecular weight of 480.70 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-(1-benzylpiperidin-4-yl)butanamide is sourced from PubChem (CID 110195792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).