3-carbamoyl-6-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]hexane-2-sulfonic acid

C29H36Cl2N4O5S — CID 118093571

About 3-carbamoyl-6-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]hexane-2-sulfonic acid

3-carbamoyl-6-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]hexane-2-sulfonic acid (PubChem CID 118093571) has the molecular formula C29H36Cl2N4O5S and a molecular weight of 623.60 g/mol. Its IUPAC name is 3-carbamoyl-6-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]hexane-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-carbamoyl-6-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]hexane-2-sulfonic acid
• PubChem CID: 118093571
• Molecular Formula: C29H36Cl2N4O5S
• Molecular Weight: 623.60 g/mol
• Exact Mass: 622.18
• IUPAC Name: 3-carbamoyl-6-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]hexane-2-sulfonic acid
• SMILES: CC(C(CCCc1cc(Cl)c(CNC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)cc1Cl)C(N)=O)S(=O)(=O)O
• InChI: InChI=1S/C29H36Cl2N4O5S/c1-18(41(38,39)40)22(27(32)36)6-4-5-19-15-24(31)20(16-23(19)30)17-33-29(11-12-29)28(37)35-14-13-34(21-9-10-21)25-7-2-3-8-26(25)35/h2-3,7-8,15-16,18,21-22,33H,4-6,9-14,17H2,1H3,(H2,32,36)(H,38,39,40)
• InChIKey: BOOIBCODYREOJT-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 133.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.60
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-6-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]hexane-2-sulfonic acid?

The IUPAC name of 3-carbamoyl-6-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]hexane-2-sulfonic acid (CID 118093571) is 3-carbamoyl-6-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]hexane-2-sulfonic acid.

What is the SMILES notation for 3-carbamoyl-6-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]hexane-2-sulfonic acid?

The canonical SMILES for 3-carbamoyl-6-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]hexane-2-sulfonic acid is CC(C(CCCc1cc(Cl)c(CNC2(C(=O)N3CCN(C4CC4)c4ccccc43)CC2)cc1Cl)C(N)=O)S(=O)(=O)O.

What is the InChIKey of 3-carbamoyl-6-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]hexane-2-sulfonic acid?

The InChIKey is BOOIBCODYREOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N4O5S/c1-18(41(38,39)40)22(27(32)36)6-4-5-19-15-24(31)20(16-23(19)30)17-33-29(11-12-29)28(37)35-14-13-34(21-9-10-21)25-7-2-3-8-26(25)35/h2-3,7-8,15-16,18,21-22,33H,4-6,9-14,17H2,1H3,(H2,32,36)(H,38,39,40).

What are the key properties of 3-carbamoyl-6-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]hexane-2-sulfonic acid?

3-carbamoyl-6-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]hexane-2-sulfonic acid has a molecular weight of 623.60 g/mol, XLogP of 4.33, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbamoyl-6-[2,5-dichloro-4-[[[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]amino]methyl]phenyl]hexane-2-sulfonic acid is sourced from PubChem (CID 118093571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).