6-benzyl-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C26H29N3O3 — CID 137269791

IUPAC6-benzyl-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCOc1ccc(/C=C/c2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)cc1OC
InChIInChI=1S/C26H29N3O3/c1-3-15-32-23-11-9-19(16-24(23)31-2)10-12-25-27-22-13-14-29(18-21(22)26(30)28-25)17-20-7-5-4-6-8-20/h4-12,16H,3,13-15,17-18H2,1-2H3,(H,27,28,30)/b12-10+
InChIKeyVWOXGBJZGAIYOE-ZRDIBKRKSA-N
MW431.54 g/mol
LogP4.30
Rot. Bonds8

About 6-benzyl-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-benzyl-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 137269791) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 6-benzyl-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID137269791
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name6-benzyl-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCOc1ccc(/C=C/c2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)cc1OC
InChIInChI=1S/C26H29N3O3/c1-3-15-32-23-11-9-19(16-24(23)31-2)10-12-25-27-22-13-14-29(18-21(22)26(30)28-25)17-20-7-5-4-6-8-20/h4-12,16H,3,13-15,17-18H2,1-2H3,(H,27,28,30)/b12-10+
InChIKeyVWOXGBJZGAIYOE-ZRDIBKRKSA-N
XLogP4.30
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzyl-2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136788424
6-[(3-hydroxy-4-methoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919068
6-benzyl-2-[(2Z)-2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136788467
7-[(3,4-dimethoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865105
2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602244
10-[(E)-2-(3-butoxy-4-methoxyphenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8586465
2-phenyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920104
1-benzyl-4-[4-(2-methoxy-4-prop-1-enylphenoxy)butyl]piperazine;oxalic acid
CID 2977131
6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918368
6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-2-pyridin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136707329
2-tert-butyl-6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946001
6-[(2,6-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917331

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 137269791) is 6-benzyl-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCOc1ccc(/C=C/c2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)cc1OC.
What is the InChIKey of 6-benzyl-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is VWOXGBJZGAIYOE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-3-15-32-23-11-9-19(16-24(23)31-2)10-12-25-27-22-13-14-29(18-21(22)26(30)28-25)17-20-7-5-4-6-8-20/h4-12,16H,3,13-15,17-18H2,1-2H3,(H,27,28,30)/b12-10+.
What are the key properties of 6-benzyl-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-benzyl-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 431.54 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137269791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).