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

C33H44ClN3O7 — CID 160542983

IUPAC3-[4-chloro-3-[2-[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]ethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCc1ccc(Cl)c(CCC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)c1
InChIInChI=1S/C33H44ClN3O7/c1-35(19-27(39)30(42)31(43)28(40)20-38)29(41)11-7-21-6-10-24(34)22(18-21)12-13-33(14-15-33)32(44)37-17-16-36(23-8-9-23)25-4-2-3-5-26(25)37/h2-6,10,18,23,27-28,30-31,38-40,42-43H,7-9,11-17,19-20H2,1H3/t27-,28+,30+,31+/m0/s1
InChIKeyQXAQIBPVUNEQHU-MPOKNQLQSA-N
MW630.18 g/mol
LogP1.90
Rot. Bonds14

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

3-[4-chloro-3-[2-[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]ethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide (PubChem CID 160542983) has the molecular formula C33H44ClN3O7 and a molecular weight of 630.18 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]ethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide.

Molecular Properties

Compound Name3-[4-chloro-3-[2-[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]ethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
PubChem CID160542983
Molecular FormulaC33H44ClN3O7
Molecular Weight630.18 g/mol
Exact Mass629.29
IUPAC Name3-[4-chloro-3-[2-[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]ethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCc1ccc(Cl)c(CCC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)c1
InChIInChI=1S/C33H44ClN3O7/c1-35(19-27(39)30(42)31(43)28(40)20-38)29(41)11-7-21-6-10-24(34)22(18-21)12-13-33(14-15-33)32(44)37-17-16-36(23-8-9-23)25-4-2-3-5-26(25)37/h2-6,10,18,23,27-28,30-31,38-40,42-43H,7-9,11-17,19-20H2,1H3/t27-,28+,30+,31+/m0/s1
InChIKeyQXAQIBPVUNEQHU-MPOKNQLQSA-N
XLogP1.90
TPSA145.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.18
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[2-[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]ethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?
The IUPAC name of 3-[4-chloro-3-[2-[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]ethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide (CID 160542983) is 3-[4-chloro-3-[2-[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]ethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide.
What is the SMILES notation for 3-[4-chloro-3-[2-[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]ethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?
The canonical SMILES for 3-[4-chloro-3-[2-[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]ethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide is CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCc1ccc(Cl)c(CCC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)c1.
What is the InChIKey of 3-[4-chloro-3-[2-[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]ethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?
The InChIKey is QXAQIBPVUNEQHU-MPOKNQLQSA-N. The full InChI is InChI=1S/C33H44ClN3O7/c1-35(19-27(39)30(42)31(43)28(40)20-38)29(41)11-7-21-6-10-24(34)22(18-21)12-13-33(14-15-33)32(44)37-17-16-36(23-8-9-23)25-4-2-3-5-26(25)37/h2-6,10,18,23,27-28,30-31,38-40,42-43H,7-9,11-17,19-20H2,1H3/t27-,28+,30+,31+/m0/s1.
What are the key properties of 3-[4-chloro-3-[2-[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]ethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?
3-[4-chloro-3-[2-[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]ethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide has a molecular weight of 630.18 g/mol, XLogP of 1.90, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[2-[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]ethyl]phenyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide is sourced from PubChem (CID 160542983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).