14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

C25H34N4O3S — CID 156612078

IUPAC14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESO=C1NCCCCCCN(Cc2ccncc2)C2CN(S(=O)(=O)Cc3ccccc3)CCC12
InChIInChI=1S/C25H34N4O3S/c30-25-23-12-17-29(33(31,32)20-22-8-4-3-5-9-22)19-24(23)28(16-7-2-1-6-13-27-25)18-21-10-14-26-15-11-21/h3-5,8-11,14-15,23-24H,1-2,6-7,12-13,16-20H2,(H,27,30)
InChIKeyUARSCYMLDTZWCZ-UHFFFAOYSA-N
MW470.64 g/mol
LogP2.79
Rot. Bonds5

About 14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 156612078) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
PubChem CID156612078
Molecular FormulaC25H34N4O3S
Molecular Weight470.64 g/mol
Exact Mass470.24
IUPAC Name14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESO=C1NCCCCCCN(Cc2ccncc2)C2CN(S(=O)(=O)Cc3ccccc3)CCC12
InChIInChI=1S/C25H34N4O3S/c30-25-23-12-17-29(33(31,32)20-22-8-4-3-5-9-22)19-24(23)28(16-7-2-1-6-13-27-25)18-21-10-14-26-15-11-21/h3-5,8-11,14-15,23-24H,1-2,6-7,12-13,16-20H2,(H,27,30)
InChIKeyUARSCYMLDTZWCZ-UHFFFAOYSA-N
XLogP2.79
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one with MolForge

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Related Compounds

14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612074
14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612072
14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612085
(1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202094
N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide
CID 156612042
14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612077
(1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202075
1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611903
(1S,11R)-2-(pyridin-3-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199309
(1S,11R)-2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199304
2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611580
(3R)-1-benzylsulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 1445009

Frequently Asked Questions

What is the IUPAC name of 14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of 14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (CID 156612078) is 14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for 14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for 14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is O=C1NCCCCCCN(Cc2ccncc2)C2CN(S(=O)(=O)Cc3ccccc3)CCC12.
What is the InChIKey of 14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is UARSCYMLDTZWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c30-25-23-12-17-29(33(31,32)20-22-8-4-3-5-9-22)19-24(23)28(16-7-2-1-6-13-27-25)18-21-10-14-26-15-11-21/h3-5,8-11,14-15,23-24H,1-2,6-7,12-13,16-20H2,(H,27,30).
What are the key properties of 14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 470.64 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 156612078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).