3-[3-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]propyl]-1-methyl-1-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

C33H45Cl2N5O7 — CID 118103684

IUPAC3-[3-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]propyl]-1-methyl-1-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESCN(C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)C(=O)NCCCc1cc(Cl)c(CNC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)cc1Cl
InChIInChI=1S/C33H45Cl2N5O7/c1-38(18-27(42)29(44)30(45)28(43)19-41)32(47)36-12-4-5-20-15-24(35)21(16-23(20)34)17-37-33(10-11-33)31(46)40-14-13-39(22-8-9-22)25-6-2-3-7-26(25)40/h2-3,6-7,15-16,22,27-30,37,41-45H,4-5,8-14,17-19H2,1H3,(H,36,47)/t27-,28+,29+,30-/m0/s1
InChIKeyZXHQGTAQQWHRSA-KJHMZRPRSA-N
MW694.66 g/mol
LogP1.64
Rot. Bonds15

About 3-[3-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]propyl]-1-methyl-1-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

3-[3-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]propyl]-1-methyl-1-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (PubChem CID 118103684) has the molecular formula C33H45Cl2N5O7 and a molecular weight of 694.66 g/mol. Its IUPAC name is 3-[3-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]propyl]-1-methyl-1-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.

Molecular Properties

Compound Name3-[3-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]propyl]-1-methyl-1-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
PubChem CID118103684
Molecular FormulaC33H45Cl2N5O7
Molecular Weight694.66 g/mol
Exact Mass693.27
IUPAC Name3-[3-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]propyl]-1-methyl-1-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESCN(C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)C(=O)NCCCc1cc(Cl)c(CNC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)cc1Cl
InChIInChI=1S/C33H45Cl2N5O7/c1-38(18-27(42)29(44)30(45)28(43)19-41)32(47)36-12-4-5-20-15-24(35)21(16-23(20)34)17-37-33(10-11-33)31(46)40-14-13-39(22-8-9-22)25-6-2-3-7-26(25)40/h2-3,6-7,15-16,22,27-30,37,41-45H,4-5,8-14,17-19H2,1H3,(H,36,47)/t27-,28+,29+,30-/m0/s1
InChIKeyZXHQGTAQQWHRSA-KJHMZRPRSA-N
XLogP1.64
TPSA169.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.66
LogP ≤ 51.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[3-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]propyl]-1-methyl-1-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]propyl]-1-methyl-1-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The IUPAC name of 3-[3-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]propyl]-1-methyl-1-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (CID 118103684) is 3-[3-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]propyl]-1-methyl-1-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.
What is the SMILES notation for 3-[3-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]propyl]-1-methyl-1-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The canonical SMILES for 3-[3-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]propyl]-1-methyl-1-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is CN(C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)C(=O)NCCCc1cc(Cl)c(CNC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)cc1Cl.
What is the InChIKey of 3-[3-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]propyl]-1-methyl-1-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The InChIKey is ZXHQGTAQQWHRSA-KJHMZRPRSA-N. The full InChI is InChI=1S/C33H45Cl2N5O7/c1-38(18-27(42)29(44)30(45)28(43)19-41)32(47)36-12-4-5-20-15-24(35)21(16-23(20)34)17-37-33(10-11-33)31(46)40-14-13-39(22-8-9-22)25-6-2-3-7-26(25)40/h2-3,6-7,15-16,22,27-30,37,41-45H,4-5,8-14,17-19H2,1H3,(H,36,47)/t27-,28+,29+,30-/m0/s1.
What are the key properties of 3-[3-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]propyl]-1-methyl-1-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
3-[3-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]propyl]-1-methyl-1-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]urea has a molecular weight of 694.66 g/mol, XLogP of 1.64, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]propyl]-1-methyl-1-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is sourced from PubChem (CID 118103684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).