[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-3-yl] benzoate

C30H29Cl2N3O3 — CID 118093515

IUPAC[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-3-yl] benzoate
SMILESO=C(OC1CC(C(=O)N2CCN(C3CC3)c3ccccc32)N(Cc2cc(Cl)ccc2Cl)C1)c1ccccc1
InChIInChI=1S/C30H29Cl2N3O3/c31-22-10-13-25(32)21(16-22)18-33-19-24(38-30(37)20-6-2-1-3-7-20)17-28(33)29(36)35-15-14-34(23-11-12-23)26-8-4-5-9-27(26)35/h1-10,13,16,23-24,28H,11-12,14-15,17-19H2
InChIKeyYWBPDYQUTIITLX-UHFFFAOYSA-N
MW550.49 g/mol
LogP5.81
Rot. Bonds6

About [5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-3-yl] benzoate

[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-3-yl] benzoate (PubChem CID 118093515) has the molecular formula C30H29Cl2N3O3 and a molecular weight of 550.49 g/mol. Its IUPAC name is [5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-3-yl] benzoate
PubChem CID118093515
Molecular FormulaC30H29Cl2N3O3
Molecular Weight550.49 g/mol
Exact Mass549.16
IUPAC Name[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-3-yl] benzoate
SMILESO=C(OC1CC(C(=O)N2CCN(C3CC3)c3ccccc32)N(Cc2cc(Cl)ccc2Cl)C1)c1ccccc1
InChIInChI=1S/C30H29Cl2N3O3/c31-22-10-13-25(32)21(16-22)18-33-19-24(38-30(37)20-6-2-1-3-7-20)17-28(33)29(36)35-15-14-34(23-11-12-23)26-8-4-5-9-27(26)35/h1-10,13,16,23-24,28H,11-12,14-15,17-19H2
InChIKeyYWBPDYQUTIITLX-UHFFFAOYSA-N
XLogP5.81
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-3-yl] benzoate?
The IUPAC name of [5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-3-yl] benzoate (CID 118093515) is [5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-3-yl] benzoate.
What is the SMILES notation for [5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-3-yl] benzoate?
The canonical SMILES for [5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-3-yl] benzoate is O=C(OC1CC(C(=O)N2CCN(C3CC3)c3ccccc32)N(Cc2cc(Cl)ccc2Cl)C1)c1ccccc1.
What is the InChIKey of [5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-3-yl] benzoate?
The InChIKey is YWBPDYQUTIITLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O3/c31-22-10-13-25(32)21(16-22)18-33-19-24(38-30(37)20-6-2-1-3-7-20)17-28(33)29(36)35-15-14-34(23-11-12-23)26-8-4-5-9-27(26)35/h1-10,13,16,23-24,28H,11-12,14-15,17-19H2.
What are the key properties of [5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-3-yl] benzoate?
[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-3-yl] benzoate has a molecular weight of 550.49 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-3-yl] benzoate is sourced from PubChem (CID 118093515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).