1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea

C22H32N6O4 — CID 135122120

About 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea

1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea (PubChem CID 135122120) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea.

Molecular Properties

• Compound Name: 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
• PubChem CID: 135122120
• Molecular Formula: C22H32N6O4
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.25
• IUPAC Name: 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
• SMILES: COc1cc(NC(C)CCCNC(=O)NNC(=O)N[C@H]2CC[C@@H](O)C2)c2ncccc2c1
• InChI: InChI=1S/C22H32N6O4/c1-14(25-19-13-18(32-2)11-15-6-4-9-23-20(15)19)5-3-10-24-21(30)27-28-22(31)26-16-7-8-17(29)12-16/h4,6,9,11,13-14,16-17,25,29H,3,5,7-8,10,12H2,1-2H3,(H2,24,27,30)(H2,26,28,31)/t14?,16-,17+/m0/s1
• InChIKey: GEVJYFUATMPYFM-MWSTZMHHSA-N
• XLogP: 2.25
• TPSA: 136.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea?

The IUPAC name of 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea (CID 135122120) is 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea.

What is the SMILES notation for 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea?

The canonical SMILES for 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea is COc1cc(NC(C)CCCNC(=O)NNC(=O)N[C@H]2CC[C@@H](O)C2)c2ncccc2c1.

What is the InChIKey of 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea?

The InChIKey is GEVJYFUATMPYFM-MWSTZMHHSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-14(25-19-13-18(32-2)11-15-6-4-9-23-20(15)19)5-3-10-24-21(30)27-28-22(31)26-16-7-8-17(29)12-16/h4,6,9,11,13-14,16-17,25,29H,3,5,7-8,10,12H2,1-2H3,(H2,24,27,30)(H2,26,28,31)/t14?,16-,17+/m0/s1.

What are the key properties of 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea?

1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea has a molecular weight of 444.54 g/mol, XLogP of 2.25, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea is sourced from PubChem (CID 135122120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).