(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

C43H46F3N5O5 — CID 162496605

IUPAC(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
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(-c4nc5c(c(OC)n4)CN(C[C@@H]4CCC(=O)N4)CC5)c3C)c2C)c(C(F)(F)F)cc1CN1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C43H46F3N5O5/c1-25-27(11-12-28-20-38(55-3)30(19-36(28)43(44,45)46)22-50-17-15-29(21-50)42(53)54)7-5-8-32(25)33-9-6-10-34(26(33)2)40-48-37-16-18-51(23-31-13-14-39(52)47-31)24-35(37)41(49-40)56-4/h5-12,19-20,29,31H,13-18,21-24H2,1-4H3,(H,47,52)(H,53,54)/b12-11+/t29-,31+/m1/s1
InChIKeyRLUWLKIRGQKHJT-QYKPXYTRSA-N
MW769.87 g/mol
LogP7.18
Rot. Bonds11

About (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

(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 (PubChem CID 162496605) has the molecular formula C43H46F3N5O5 and a molecular weight of 769.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162496605
Molecular FormulaC43H46F3N5O5
Molecular Weight769.87 g/mol
Exact Mass769.35
IUPAC Name(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
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(-c4nc5c(c(OC)n4)CN(C[C@@H]4CCC(=O)N4)CC5)c3C)c2C)c(C(F)(F)F)cc1CN1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C43H46F3N5O5/c1-25-27(11-12-28-20-38(55-3)30(19-36(28)43(44,45)46)22-50-17-15-29(21-50)42(53)54)7-5-8-32(25)33-9-6-10-34(26(33)2)40-48-37-16-18-51(23-31-13-14-39(52)47-31)24-35(37)41(49-40)56-4/h5-12,19-20,29,31H,13-18,21-24H2,1-4H3,(H,47,52)(H,53,54)/b12-11+/t29-,31+/m1/s1
InChIKeyRLUWLKIRGQKHJT-QYKPXYTRSA-N
XLogP7.18
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.87
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(/C=C/c2cccc(-c3cccc(-c4nc5c(c(OC)n4)CN(C[C@@H]4CCC(=O)N4)CC5)c3C)c2C)c(C(F)(F)F)cc1CN1CC[C@@H](C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is RLUWLKIRGQKHJT-QYKPXYTRSA-N. The full InChI is InChI=1S/C43H46F3N5O5/c1-25-27(11-12-28-20-38(55-3)30(19-36(28)43(44,45)46)22-50-17-15-29(21-50)42(53)54)7-5-8-32(25)33-9-6-10-34(26(33)2)40-48-37-16-18-51(23-31-13-14-39(52)47-31)24-35(37)41(49-40)56-4/h5-12,19-20,29,31H,13-18,21-24H2,1-4H3,(H,47,52)(H,53,54)/b12-11+/t29-,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 769.87 g/mol, XLogP of 7.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162496605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).