3-butoxy-1-(3-methylbutyl)-5-(2-methylpropyl)-6-[2-(2-methylpropyl)-4-pyridinyl]pyridin-2-one

C27H42N2O2 — CID 70647675

IUPAC3-butoxy-1-(3-methylbutyl)-5-(2-methylpropyl)-6-[2-(2-methylpropyl)-4-pyridinyl]pyridin-2-one
SMILESCCCCOc1cc(CC(C)C)c(-c2ccnc(CC(C)C)c2)n(CCC(C)C)c1=O
InChIInChI=1S/C27H42N2O2/c1-8-9-14-31-25-18-23(15-20(4)5)26(29(27(25)30)13-11-19(2)3)22-10-12-28-24(17-22)16-21(6)7/h10,12,17-21H,8-9,11,13-16H2,1-7H3
InChIKeyJZGUMPSCLALTOX-UHFFFAOYSA-N
MW426.65 g/mol
LogP6.53
Rot. Bonds12

About 3-butoxy-1-(3-methylbutyl)-5-(2-methylpropyl)-6-[2-(2-methylpropyl)-4-pyridinyl]pyridin-2-one

3-butoxy-1-(3-methylbutyl)-5-(2-methylpropyl)-6-[2-(2-methylpropyl)-4-pyridinyl]pyridin-2-one (PubChem CID 70647675) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 3-butoxy-1-(3-methylbutyl)-5-(2-methylpropyl)-6-[2-(2-methylpropyl)-4-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name3-butoxy-1-(3-methylbutyl)-5-(2-methylpropyl)-6-[2-(2-methylpropyl)-4-pyridinyl]pyridin-2-one
PubChem CID70647675
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC Name3-butoxy-1-(3-methylbutyl)-5-(2-methylpropyl)-6-[2-(2-methylpropyl)-4-pyridinyl]pyridin-2-one
SMILESCCCCOc1cc(CC(C)C)c(-c2ccnc(CC(C)C)c2)n(CCC(C)C)c1=O
InChIInChI=1S/C27H42N2O2/c1-8-9-14-31-25-18-23(15-20(4)5)26(29(27(25)30)13-11-19(2)3)22-10-12-28-24(17-22)16-21(6)7/h10,12,17-21H,8-9,11,13-16H2,1-7H3
InChIKeyJZGUMPSCLALTOX-UHFFFAOYSA-N
XLogP6.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1-(3-methylbutyl)-5-(2-methylpropyl)-6-[2-(2-methylpropyl)-4-pyridinyl]pyridin-2-one?
The IUPAC name of 3-butoxy-1-(3-methylbutyl)-5-(2-methylpropyl)-6-[2-(2-methylpropyl)-4-pyridinyl]pyridin-2-one (CID 70647675) is 3-butoxy-1-(3-methylbutyl)-5-(2-methylpropyl)-6-[2-(2-methylpropyl)-4-pyridinyl]pyridin-2-one.
What is the SMILES notation for 3-butoxy-1-(3-methylbutyl)-5-(2-methylpropyl)-6-[2-(2-methylpropyl)-4-pyridinyl]pyridin-2-one?
The canonical SMILES for 3-butoxy-1-(3-methylbutyl)-5-(2-methylpropyl)-6-[2-(2-methylpropyl)-4-pyridinyl]pyridin-2-one is CCCCOc1cc(CC(C)C)c(-c2ccnc(CC(C)C)c2)n(CCC(C)C)c1=O.
What is the InChIKey of 3-butoxy-1-(3-methylbutyl)-5-(2-methylpropyl)-6-[2-(2-methylpropyl)-4-pyridinyl]pyridin-2-one?
The InChIKey is JZGUMPSCLALTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-8-9-14-31-25-18-23(15-20(4)5)26(29(27(25)30)13-11-19(2)3)22-10-12-28-24(17-22)16-21(6)7/h10,12,17-21H,8-9,11,13-16H2,1-7H3.
What are the key properties of 3-butoxy-1-(3-methylbutyl)-5-(2-methylpropyl)-6-[2-(2-methylpropyl)-4-pyridinyl]pyridin-2-one?
3-butoxy-1-(3-methylbutyl)-5-(2-methylpropyl)-6-[2-(2-methylpropyl)-4-pyridinyl]pyridin-2-one has a molecular weight of 426.65 g/mol, XLogP of 6.53, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-(3-methylbutyl)-5-(2-methylpropyl)-6-[2-(2-methylpropyl)-4-pyridinyl]pyridin-2-one is sourced from PubChem (CID 70647675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).