5-[3-(4-chlorophenyl)-7-[2-methoxy-2-[3-(methyliminomethyl)-3-phenylpyrrolidin-1-yl]ethyl]quinoxalin-2-yl]pentanoic acid

C34H37ClN4O3 — CID 123239136

IUPAC5-[3-(4-chlorophenyl)-7-[2-methoxy-2-[3-(methyliminomethyl)-3-phenylpyrrolidin-1-yl]ethyl]quinoxalin-2-yl]pentanoic acid
SMILESC/N=C/C1(c2ccccc2)CCN(C(Cc2ccc3nc(-c4ccc(Cl)cc4)c(CCCCC(=O)O)nc3c2)OC)C1
InChIInChI=1S/C34H37ClN4O3/c1-36-22-34(26-8-4-3-5-9-26)18-19-39(23-34)31(42-2)21-24-12-17-28-30(20-24)37-29(10-6-7-11-32(40)41)33(38-28)25-13-15-27(35)16-14-25/h3-5,8-9,12-17,20,22,31H,6-7,10-11,18-19,21,23H2,1-2H3,(H,40,41)/b36-22+
InChIKeyWQJKUFSGHPOHSI-HPNXWYHWSA-N
MW585.15 g/mol
LogP6.61
Rot. Bonds12

About 5-[3-(4-chlorophenyl)-7-[2-methoxy-2-[3-(methyliminomethyl)-3-phenylpyrrolidin-1-yl]ethyl]quinoxalin-2-yl]pentanoic acid

5-[3-(4-chlorophenyl)-7-[2-methoxy-2-[3-(methyliminomethyl)-3-phenylpyrrolidin-1-yl]ethyl]quinoxalin-2-yl]pentanoic acid (PubChem CID 123239136) has the molecular formula C34H37ClN4O3 and a molecular weight of 585.15 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)-7-[2-methoxy-2-[3-(methyliminomethyl)-3-phenylpyrrolidin-1-yl]ethyl]quinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)-7-[2-methoxy-2-[3-(methyliminomethyl)-3-phenylpyrrolidin-1-yl]ethyl]quinoxalin-2-yl]pentanoic acid
PubChem CID123239136
Molecular FormulaC34H37ClN4O3
Molecular Weight585.15 g/mol
Exact Mass584.26
IUPAC Name5-[3-(4-chlorophenyl)-7-[2-methoxy-2-[3-(methyliminomethyl)-3-phenylpyrrolidin-1-yl]ethyl]quinoxalin-2-yl]pentanoic acid
SMILESC/N=C/C1(c2ccccc2)CCN(C(Cc2ccc3nc(-c4ccc(Cl)cc4)c(CCCCC(=O)O)nc3c2)OC)C1
InChIInChI=1S/C34H37ClN4O3/c1-36-22-34(26-8-4-3-5-9-26)18-19-39(23-34)31(42-2)21-24-12-17-28-30(20-24)37-29(10-6-7-11-32(40)41)33(38-28)25-13-15-27(35)16-14-25/h3-5,8-9,12-17,20,22,31H,6-7,10-11,18-19,21,23H2,1-2H3,(H,40,41)/b36-22+
InChIKeyWQJKUFSGHPOHSI-HPNXWYHWSA-N
XLogP6.61
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.15
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)-7-[2-methoxy-2-[3-(methyliminomethyl)-3-phenylpyrrolidin-1-yl]ethyl]quinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(4-chlorophenyl)-7-[2-methoxy-2-[3-(methyliminomethyl)-3-phenylpyrrolidin-1-yl]ethyl]quinoxalin-2-yl]pentanoic acid (CID 123239136) is 5-[3-(4-chlorophenyl)-7-[2-methoxy-2-[3-(methyliminomethyl)-3-phenylpyrrolidin-1-yl]ethyl]quinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(4-chlorophenyl)-7-[2-methoxy-2-[3-(methyliminomethyl)-3-phenylpyrrolidin-1-yl]ethyl]quinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(4-chlorophenyl)-7-[2-methoxy-2-[3-(methyliminomethyl)-3-phenylpyrrolidin-1-yl]ethyl]quinoxalin-2-yl]pentanoic acid is C/N=C/C1(c2ccccc2)CCN(C(Cc2ccc3nc(-c4ccc(Cl)cc4)c(CCCCC(=O)O)nc3c2)OC)C1.
What is the InChIKey of 5-[3-(4-chlorophenyl)-7-[2-methoxy-2-[3-(methyliminomethyl)-3-phenylpyrrolidin-1-yl]ethyl]quinoxalin-2-yl]pentanoic acid?
The InChIKey is WQJKUFSGHPOHSI-HPNXWYHWSA-N. The full InChI is InChI=1S/C34H37ClN4O3/c1-36-22-34(26-8-4-3-5-9-26)18-19-39(23-34)31(42-2)21-24-12-17-28-30(20-24)37-29(10-6-7-11-32(40)41)33(38-28)25-13-15-27(35)16-14-25/h3-5,8-9,12-17,20,22,31H,6-7,10-11,18-19,21,23H2,1-2H3,(H,40,41)/b36-22+.
What are the key properties of 5-[3-(4-chlorophenyl)-7-[2-methoxy-2-[3-(methyliminomethyl)-3-phenylpyrrolidin-1-yl]ethyl]quinoxalin-2-yl]pentanoic acid?
5-[3-(4-chlorophenyl)-7-[2-methoxy-2-[3-(methyliminomethyl)-3-phenylpyrrolidin-1-yl]ethyl]quinoxalin-2-yl]pentanoic acid has a molecular weight of 585.15 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)-7-[2-methoxy-2-[3-(methyliminomethyl)-3-phenylpyrrolidin-1-yl]ethyl]quinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 123239136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).