1-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propyl]-3-[3-[4-[3-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propylcarbamoylamino]propyl]piperazin-1-yl]propyl]urea

C64H84Cl4N12O4 — CID 118103626

About 1-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propyl]-3-[3-[4-[3-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propylcarbamoylamino]propyl]piperazin-1-yl]propyl]urea

1-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propyl]-3-[3-[4-[3-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propylcarbamoylamino]propyl]piperazin-1-yl]propyl]urea (PubChem CID 118103626) has the molecular formula C64H84Cl4N12O4 and a molecular weight of 1227.27 g/mol. Its IUPAC name is 1-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propyl]-3-[3-[4-[3-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propylcarbamoylamino]propyl]piperazin-1-yl]propyl]urea.

Molecular Properties

• Compound Name: 1-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propyl]-3-[3-[4-[3-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propylcarbamoylamino]propyl]piperazin-1-yl]propyl]urea
• PubChem CID: 118103626
• Molecular Formula: C64H84Cl4N12O4
• Molecular Weight: 1227.27 g/mol
• Exact Mass: 1224.55
• IUPAC Name: 1-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propyl]-3-[3-[4-[3-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propylcarbamoylamino]propyl]piperazin-1-yl]propyl]urea
• SMILES: O=C(NCCCc1cc(Cl)c(CN2CCC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NCCCN1CCN(CCCNC(=O)NCCCc2cc(Cl)c(CN3CCC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CC1
• InChI: InChI=1S/C64H84Cl4N12O4/c65-51-41-47(43-75-29-7-17-59(75)61(81)79-37-35-77(49-19-20-49)55-13-1-3-15-57(55)79)53(67)39-45(51)11-5-23-69-63(83)71-25-9-27-73-31-33-74(34-32-73)28-10-26-72-64(84)70-24-6-12-46-40-54(68)48(42-52(46)66)44-76-30-8-18-60(76)62(82)80-38-36-78(50-21-22-50)56-14-2-4-16-58(56)80/h1-4,13-16,39-42,49-50,59-60H,5-12,17-38,43-44H2,(H2,69,71,83)(H2,70,72,84)/t59-,60-/m0/s1
• InChIKey: UVJTVOXOGHJFQD-WBLNBYGBSA-N
• XLogP: 9.82
• TPSA: 142.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1227.27
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propyl]-3-[3-[4-[3-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propylcarbamoylamino]propyl]piperazin-1-yl]propyl]urea?

The IUPAC name of 1-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propyl]-3-[3-[4-[3-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propylcarbamoylamino]propyl]piperazin-1-yl]propyl]urea (CID 118103626) is 1-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propyl]-3-[3-[4-[3-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propylcarbamoylamino]propyl]piperazin-1-yl]propyl]urea.

What is the SMILES notation for 1-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propyl]-3-[3-[4-[3-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propylcarbamoylamino]propyl]piperazin-1-yl]propyl]urea?

The canonical SMILES for 1-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propyl]-3-[3-[4-[3-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propylcarbamoylamino]propyl]piperazin-1-yl]propyl]urea is O=C(NCCCc1cc(Cl)c(CN2CCC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NCCCN1CCN(CCCNC(=O)NCCCc2cc(Cl)c(CN3CCC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CC1.

What is the InChIKey of 1-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propyl]-3-[3-[4-[3-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propylcarbamoylamino]propyl]piperazin-1-yl]propyl]urea?

The InChIKey is UVJTVOXOGHJFQD-WBLNBYGBSA-N. The full InChI is InChI=1S/C64H84Cl4N12O4/c65-51-41-47(43-75-29-7-17-59(75)61(81)79-37-35-77(49-19-20-49)55-13-1-3-15-57(55)79)53(67)39-45(51)11-5-23-69-63(83)71-25-9-27-73-31-33-74(34-32-73)28-10-26-72-64(84)70-24-6-12-46-40-54(68)48(42-52(46)66)44-76-30-8-18-60(76)62(82)80-38-36-78(50-21-22-50)56-14-2-4-16-58(56)80/h1-4,13-16,39-42,49-50,59-60H,5-12,17-38,43-44H2,(H2,69,71,83)(H2,70,72,84)/t59-,60-/m0/s1.

What are the key properties of 1-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propyl]-3-[3-[4-[3-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propylcarbamoylamino]propyl]piperazin-1-yl]propyl]urea?

1-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propyl]-3-[3-[4-[3-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propylcarbamoylamino]propyl]piperazin-1-yl]propyl]urea has a molecular weight of 1227.27 g/mol, XLogP of 9.82, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propyl]-3-[3-[4-[3-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propylcarbamoylamino]propyl]piperazin-1-yl]propyl]urea is sourced from PubChem (CID 118103626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).