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

C32H42Cl2N4O7 — CID 118093493

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

3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide (PubChem CID 118093493) has the molecular formula C32H42Cl2N4O7 and a molecular weight of 665.62 g/mol. Its IUPAC name is 3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide.

Molecular Properties

• Compound Name: 3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
• PubChem CID: 118093493
• Molecular Formula: C32H42Cl2N4O7
• Molecular Weight: 665.62 g/mol
• Exact Mass: 664.24
• IUPAC Name: 3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
• SMILES: O=C(CCc1cc(Cl)c(CN2CCC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C32H42Cl2N4O7/c33-22-15-20(23(34)14-19(22)7-10-29(42)35-16-27(40)30(43)31(44)28(41)18-39)17-36-11-3-6-26(36)32(45)38-13-12-37(21-8-9-21)24-4-1-2-5-25(24)38/h1-2,4-5,14-15,21,26-28,30-31,39-41,43-44H,3,6-13,16-18H2,(H,35,42)/t26-,27-,28+,30+,31+/m0/s1
• InChIKey: HIIAUXJGSHQVAZ-XRXSYTHDSA-N
• XLogP: 1.46
• TPSA: 157.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.62
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?

The IUPAC name of 3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide (CID 118093493) is 3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide.

What is the SMILES notation for 3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?

The canonical SMILES for 3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide is O=C(CCc1cc(Cl)c(CN2CCC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of 3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?

The InChIKey is HIIAUXJGSHQVAZ-XRXSYTHDSA-N. The full InChI is InChI=1S/C32H42Cl2N4O7/c33-22-15-20(23(34)14-19(22)7-10-29(42)35-16-27(40)30(43)31(44)28(41)18-39)17-36-11-3-6-26(36)32(45)38-13-12-37(21-8-9-21)24-4-1-2-5-25(24)38/h1-2,4-5,14-15,21,26-28,30-31,39-41,43-44H,3,6-13,16-18H2,(H,35,42)/t26-,27-,28+,30+,31+/m0/s1.

What are the key properties of 3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?

3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide has a molecular weight of 665.62 g/mol, XLogP of 1.46, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide is sourced from PubChem (CID 118093493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).