4-[(E)-2-[3-[3-(6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)benzaldehyde

C40H36F3N3O3 — CID 155308573

IUPAC4-[(E)-2-[3-[3-(6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)benzaldehyde
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(-c4nc5c(c(OC)n4)CN(Cc4ccccc4)CC5)c3C)c2C)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C40H36F3N3O3/c1-25-28(16-17-29-21-37(48-3)30(24-47)20-35(29)40(41,42)43)12-8-13-31(25)32-14-9-15-33(26(32)2)38-44-36-18-19-46(22-27-10-6-5-7-11-27)23-34(36)39(45-38)49-4/h5-17,20-21,24H,18-19,22-23H2,1-4H3/b17-16+
InChIKeyKDSXHMXETAJSHH-WUKNDPDISA-N
MW663.74 g/mol
LogP9.00
Rot. Bonds9

About 4-[(E)-2-[3-[3-(6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)benzaldehyde

4-[(E)-2-[3-[3-(6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)benzaldehyde (PubChem CID 155308573) has the molecular formula C40H36F3N3O3 and a molecular weight of 663.74 g/mol. Its IUPAC name is 4-[(E)-2-[3-[3-(6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-[3-[3-(6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)benzaldehyde
PubChem CID155308573
Molecular FormulaC40H36F3N3O3
Molecular Weight663.74 g/mol
Exact Mass663.27
IUPAC Name4-[(E)-2-[3-[3-(6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)benzaldehyde
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(-c4nc5c(c(OC)n4)CN(Cc4ccccc4)CC5)c3C)c2C)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C40H36F3N3O3/c1-25-28(16-17-29-21-37(48-3)30(24-47)20-35(29)40(41,42)43)12-8-13-31(25)32-14-9-15-33(26(32)2)38-44-36-18-19-46(22-27-10-6-5-7-11-27)23-34(36)39(45-38)49-4/h5-17,20-21,24H,18-19,22-23H2,1-4H3/b17-16+
InChIKeyKDSXHMXETAJSHH-WUKNDPDISA-N
XLogP9.00
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.74
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-[3-[3-(6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)benzaldehyde with MolForge

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Related Compounds

(3R)-1-[[2-methoxy-4-[(E)-2-[3-[3-[4-methoxy-6-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methylphenyl]-2-methylphenyl]ethenyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 162496605
(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde
CID 167005470
6-benzyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 10139778
(3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 155308540
N'-[N'-[6-benzyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]carbamimidoyl]ethanimidamide
CID 142127293
methyl (3R)-1-[[4-[(E)-2-[3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylate
CID 155308548
2-cyclohexa-1,5-dien-1-yl-6-[(E)-2-[4-formyl-5-methoxy-2-(trifluoromethyl)phenyl]ethenyl]benzonitrile
CID 170023970
2-benzyl-10-chloro-8-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine
CID 121370928
3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine
CID 170029760
6-benzyl-2-(3,5-difluorophenyl)-4-methyl-7,8-dihydro-5H-1,6-naphthyridine
CID 122460623
7-benzyl-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine
CID 71304006
6-benzyl-2-[(E)-2-(3-methoxy-4-propoxyphenyl)ethenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137269791

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-[3-(6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[(E)-2-[3-[3-(6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)benzaldehyde (CID 155308573) is 4-[(E)-2-[3-[3-(6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[(E)-2-[3-[3-(6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[(E)-2-[3-[3-(6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)benzaldehyde is COc1cc(/C=C/c2cccc(-c3cccc(-c4nc5c(c(OC)n4)CN(Cc4ccccc4)CC5)c3C)c2C)c(C(F)(F)F)cc1C=O.
What is the InChIKey of 4-[(E)-2-[3-[3-(6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)benzaldehyde?
The InChIKey is KDSXHMXETAJSHH-WUKNDPDISA-N. The full InChI is InChI=1S/C40H36F3N3O3/c1-25-28(16-17-29-21-37(48-3)30(24-47)20-35(29)40(41,42)43)12-8-13-31(25)32-14-9-15-33(26(32)2)38-44-36-18-19-46(22-27-10-6-5-7-11-27)23-34(36)39(45-38)49-4/h5-17,20-21,24H,18-19,22-23H2,1-4H3/b17-16+.
What are the key properties of 4-[(E)-2-[3-[3-(6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)benzaldehyde?
4-[(E)-2-[3-[3-(6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)benzaldehyde has a molecular weight of 663.74 g/mol, XLogP of 9.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-[3-(6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 155308573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).