2-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-1-[[2,5-dichloro-4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butyl]phenyl]methoxy]cyclopropane-1-carbaldehyde

C30H39Cl2N3O5 — CID 118093538

About 2-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-1-[[2,5-dichloro-4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butyl]phenyl]methoxy]cyclopropane-1-carbaldehyde

2-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-1-[[2,5-dichloro-4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butyl]phenyl]methoxy]cyclopropane-1-carbaldehyde (PubChem CID 118093538) has the molecular formula C30H39Cl2N3O5 and a molecular weight of 592.56 g/mol. Its IUPAC name is 2-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-1-[[2,5-dichloro-4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butyl]phenyl]methoxy]cyclopropane-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-1-[[2,5-dichloro-4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butyl]phenyl]methoxy]cyclopropane-1-carbaldehyde
• PubChem CID: 118093538
• Molecular Formula: C30H39Cl2N3O5
• Molecular Weight: 592.56 g/mol
• Exact Mass: 591.23
• IUPAC Name: 2-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-1-[[2,5-dichloro-4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butyl]phenyl]methoxy]cyclopropane-1-carbaldehyde
• SMILES: O=CC1(OCc2cc(Cl)c(CCCCNC(CO)(CO)CO)cc2Cl)CC1N1CCN(C2CC2)c2ccccc21
• InChI: InChI=1S/C30H39Cl2N3O5/c31-24-14-22(25(32)13-21(24)5-3-4-10-33-29(17-36,18-37)19-38)16-40-30(20-39)15-28(30)35-12-11-34(23-8-9-23)26-6-1-2-7-27(26)35/h1-2,6-7,13-14,20,23,28,33,36-38H,3-5,8-12,15-19H2
• InChIKey: LLKKEDQCMLJVQA-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 105.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-1-[[2,5-dichloro-4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butyl]phenyl]methoxy]cyclopropane-1-carbaldehyde?

The IUPAC name of 2-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-1-[[2,5-dichloro-4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butyl]phenyl]methoxy]cyclopropane-1-carbaldehyde (CID 118093538) is 2-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-1-[[2,5-dichloro-4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butyl]phenyl]methoxy]cyclopropane-1-carbaldehyde.

What is the SMILES notation for 2-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-1-[[2,5-dichloro-4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butyl]phenyl]methoxy]cyclopropane-1-carbaldehyde?

The canonical SMILES for 2-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-1-[[2,5-dichloro-4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butyl]phenyl]methoxy]cyclopropane-1-carbaldehyde is O=CC1(OCc2cc(Cl)c(CCCCNC(CO)(CO)CO)cc2Cl)CC1N1CCN(C2CC2)c2ccccc21.

What is the InChIKey of 2-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-1-[[2,5-dichloro-4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butyl]phenyl]methoxy]cyclopropane-1-carbaldehyde?

The InChIKey is LLKKEDQCMLJVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39Cl2N3O5/c31-24-14-22(25(32)13-21(24)5-3-4-10-33-29(17-36,18-37)19-38)16-40-30(20-39)15-28(30)35-12-11-34(23-8-9-23)26-6-1-2-7-27(26)35/h1-2,6-7,13-14,20,23,28,33,36-38H,3-5,8-12,15-19H2.

What are the key properties of 2-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-1-[[2,5-dichloro-4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butyl]phenyl]methoxy]cyclopropane-1-carbaldehyde?

2-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-1-[[2,5-dichloro-4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butyl]phenyl]methoxy]cyclopropane-1-carbaldehyde has a molecular weight of 592.56 g/mol, XLogP of 3.34, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-1-[[2,5-dichloro-4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]butyl]phenyl]methoxy]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 118093538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).