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

C25H34N4O2 — CID 156612072

IUPAC14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESO=C1NCCCCCCN(Cc2ccncc2)C2CN(Cc3ccc(O)cc3)CCC12
InChIInChI=1S/C25H34N4O2/c30-22-7-5-20(6-8-22)17-28-16-11-23-24(19-28)29(18-21-9-13-26-14-10-21)15-4-2-1-3-12-27-25(23)31/h5-10,13-14,23-24,30H,1-4,11-12,15-19H2,(H,27,31)
InChIKeyRDCLZMRWQUMTFG-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.17
Rot. Bonds4

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

14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 156612072) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
PubChem CID156612072
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESO=C1NCCCCCCN(Cc2ccncc2)C2CN(Cc3ccc(O)cc3)CCC12
InChIInChI=1S/C25H34N4O2/c30-22-7-5-20(6-8-22)17-28-16-11-23-24(19-28)29(18-21-9-13-26-14-10-21)15-4-2-1-3-12-27-25(23)31/h5-10,13-14,23-24,30H,1-4,11-12,15-19H2,(H,27,31)
InChIKeyRDCLZMRWQUMTFG-UHFFFAOYSA-N
XLogP3.17
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 14-[(4-hydroxyphenyl)methyl]-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-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612085
14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612077
(1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202094
14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612078
N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide
CID 156612042
(1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202075
(1S,11R)-2-(pyridin-3-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199309
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
(8aR,11aS)-1-[(2,4-difluorophenyl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201581
(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

Frequently Asked Questions

What is the IUPAC name of 14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of 14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (CID 156612072) is 14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for 14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for 14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is O=C1NCCCCCCN(Cc2ccncc2)C2CN(Cc3ccc(O)cc3)CCC12.
What is the InChIKey of 14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is RDCLZMRWQUMTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c30-22-7-5-20(6-8-22)17-28-16-11-23-24(19-28)29(18-21-9-13-26-14-10-21)15-4-2-1-3-12-27-25(23)31/h5-10,13-14,23-24,30H,1-4,11-12,15-19H2,(H,27,31).
What are the key properties of 14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 422.57 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 156612072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).