4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one

C26H30N4O3 — CID 136673456

IUPAC4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
SMILESC=CCc1cc(CN2CCC(c3cc(=O)[nH]c(-c4cccnc4)n3)CC2)cc(OC)c1OC
InChIInChI=1S/C26H30N4O3/c1-4-6-20-13-18(14-23(32-2)25(20)33-3)17-30-11-8-19(9-12-30)22-15-24(31)29-26(28-22)21-7-5-10-27-16-21/h4-5,7,10,13-16,19H,1,6,8-9,11-12,17H2,2-3H3,(H,28,29,31)
InChIKeyRHMOCIQZNBUKPQ-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.96
Rot. Bonds8

About 4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one

4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 136673456) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
PubChem CID136673456
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
SMILESC=CCc1cc(CN2CCC(c3cc(=O)[nH]c(-c4cccnc4)n3)CC2)cc(OC)c1OC
InChIInChI=1S/C26H30N4O3/c1-4-6-20-13-18(14-23(32-2)25(20)33-3)17-30-11-8-19(9-12-30)22-15-24(31)29-26(28-22)21-7-5-10-27-16-21/h4-5,7,10,13-16,19H,1,6,8-9,11-12,17H2,2-3H3,(H,28,29,31)
InChIKeyRHMOCIQZNBUKPQ-UHFFFAOYSA-N
XLogP3.96
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one (CID 136673456) is 4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one is C=CCc1cc(CN2CCC(c3cc(=O)[nH]c(-c4cccnc4)n3)CC2)cc(OC)c1OC.
What is the InChIKey of 4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The InChIKey is RHMOCIQZNBUKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-4-6-20-13-18(14-23(32-2)25(20)33-3)17-30-11-8-19(9-12-30)22-15-24(31)29-26(28-22)21-7-5-10-27-16-21/h4-5,7,10,13-16,19H,1,6,8-9,11-12,17H2,2-3H3,(H,28,29,31).
What are the key properties of 4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 446.55 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136673456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).