2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C32H43N5O3 — CID 156611619

IUPAC2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(C(=O)CCCc2ccccc2)C2CC(C(=O)N3CCN(c4ccccn4)CC3)CC12
InChIInChI=1S/C32H43N5O3/c38-30(15-10-13-25-11-4-3-5-12-25)37-18-9-2-1-7-17-34-31(39)27-23-26(24-28(27)37)32(40)36-21-19-35(20-22-36)29-14-6-8-16-33-29/h3-6,8,11-12,14,16,26-28H,1-2,7,9-10,13,15,17-24H2,(H,34,39)
InChIKeyMULXAIMNSHTMRF-UHFFFAOYSA-N
MW545.73 g/mol
LogP3.67
Rot. Bonds6

About 2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 156611619) has the molecular formula C32H43N5O3 and a molecular weight of 545.73 g/mol. Its IUPAC name is 2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
PubChem CID156611619
Molecular FormulaC32H43N5O3
Molecular Weight545.73 g/mol
Exact Mass545.34
IUPAC Name2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
SMILESO=C1NCCCCCCN(C(=O)CCCc2ccccc2)C2CC(C(=O)N3CCN(c4ccccn4)CC3)CC12
InChIInChI=1S/C32H43N5O3/c38-30(15-10-13-25-11-4-3-5-12-25)37-18-9-2-1-7-17-34-31(39)27-23-26(24-28(27)37)32(40)36-21-19-35(20-22-36)29-14-6-8-16-33-29/h3-6,8,11-12,14,16,26-28H,1-2,7,9-10,13,15,17-24H2,(H,34,39)
InChIKeyMULXAIMNSHTMRF-UHFFFAOYSA-N
XLogP3.67
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one with MolForge

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Related Compounds

(1S,11R,13R)-N-[(4-methylphenyl)methyl]-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199202
(1S,11R,13R)-2-(5-methylthiophene-2-carbonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199178
N-(2-ethoxyphenyl)-10-oxo-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 156611638
(1S,11R,13R)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199186
2-(2,1,3-benzothiadiazol-4-ylsulfonyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611654
13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(3-phenylpropanoyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611801
(1S,11R,13R)-2-(3-phenylpropanoyl)-13-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110200755
1-(2-phenylethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 51143749
N-cyclohexyl-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 156611588
(1S,11R,13R)-13-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199143
5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one
CID 110201364
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of 2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 156611619) is 2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for 2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for 2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is O=C1NCCCCCCN(C(=O)CCCc2ccccc2)C2CC(C(=O)N3CCN(c4ccccn4)CC3)CC12.
What is the InChIKey of 2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is MULXAIMNSHTMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O3/c38-30(15-10-13-25-11-4-3-5-12-25)37-18-9-2-1-7-17-34-31(39)27-23-26(24-28(27)37)32(40)36-21-19-35(20-22-36)29-14-6-8-16-33-29/h3-6,8,11-12,14,16,26-28H,1-2,7,9-10,13,15,17-24H2,(H,34,39).
What are the key properties of 2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?
2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 545.73 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutanoyl)-13-(4-pyridin-2-ylpiperazine-1-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 156611619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).