3-[2,5-dichloro-4-[[2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide

C33H44Cl2N4O7 — CID 123918384

IUPAC3-[2,5-dichloro-4-[[2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide
SMILESCN(CC(O)C(O)C(O)C(O)CO)C(=O)CCc1cc(Cl)c(CN2CCCC2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIInChI=1S/C33H44Cl2N4O7/c1-36(18-28(41)31(44)32(45)29(42)19-40)30(43)11-8-20-15-24(35)21(16-23(20)34)17-37-12-4-7-27(37)33(46)39-14-13-38(22-9-10-22)25-5-2-3-6-26(25)39/h2-3,5-6,15-16,22,27-29,31-32,40-42,44-45H,4,7-14,17-19H2,1H3
InChIKeyRNVSAJLFOAOVAO-UHFFFAOYSA-N
MW679.64 g/mol
LogP1.80
Rot. Bonds13

About 3-[2,5-dichloro-4-[[2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide

3-[2,5-dichloro-4-[[2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide (PubChem CID 123918384) has the molecular formula C33H44Cl2N4O7 and a molecular weight of 679.64 g/mol. Its IUPAC name is 3-[2,5-dichloro-4-[[2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide.

Molecular Properties

Compound Name3-[2,5-dichloro-4-[[2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide
PubChem CID123918384
Molecular FormulaC33H44Cl2N4O7
Molecular Weight679.64 g/mol
Exact Mass678.26
IUPAC Name3-[2,5-dichloro-4-[[2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide
SMILESCN(CC(O)C(O)C(O)C(O)CO)C(=O)CCc1cc(Cl)c(CN2CCCC2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIInChI=1S/C33H44Cl2N4O7/c1-36(18-28(41)31(44)32(45)29(42)19-40)30(43)11-8-20-15-24(35)21(16-23(20)34)17-37-12-4-7-27(37)33(46)39-14-13-38(22-9-10-22)25-5-2-3-6-26(25)39/h2-3,5-6,15-16,22,27-29,31-32,40-42,44-45H,4,7-14,17-19H2,1H3
InChIKeyRNVSAJLFOAOVAO-UHFFFAOYSA-N
XLogP1.80
TPSA148.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.64
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[2,5-dichloro-4-[[2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dichloro-4-[[2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide?
The IUPAC name of 3-[2,5-dichloro-4-[[2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide (CID 123918384) is 3-[2,5-dichloro-4-[[2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide.
What is the SMILES notation for 3-[2,5-dichloro-4-[[2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide?
The canonical SMILES for 3-[2,5-dichloro-4-[[2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide is CN(CC(O)C(O)C(O)C(O)CO)C(=O)CCc1cc(Cl)c(CN2CCCC2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl.
What is the InChIKey of 3-[2,5-dichloro-4-[[2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide?
The InChIKey is RNVSAJLFOAOVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44Cl2N4O7/c1-36(18-28(41)31(44)32(45)29(42)19-40)30(43)11-8-20-15-24(35)21(16-23(20)34)17-37-12-4-7-27(37)33(46)39-14-13-38(22-9-10-22)25-5-2-3-6-26(25)39/h2-3,5-6,15-16,22,27-29,31-32,40-42,44-45H,4,7-14,17-19H2,1H3.
What are the key properties of 3-[2,5-dichloro-4-[[2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide?
3-[2,5-dichloro-4-[[2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide has a molecular weight of 679.64 g/mol, XLogP of 1.80, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dichloro-4-[[2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)propanamide is sourced from PubChem (CID 123918384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).