cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone

C31H35Cl2N3O2 — CID 163841876

About cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone

cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone (PubChem CID 163841876) has the molecular formula C31H35Cl2N3O2 and a molecular weight of 552.55 g/mol. Its IUPAC name is cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone
• PubChem CID: 163841876
• Molecular Formula: C31H35Cl2N3O2
• Molecular Weight: 552.55 g/mol
• Exact Mass: 551.21
• IUPAC Name: cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone
• SMILES: C[C@@H]1CCN(CC2CCC(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)CC2)C1
• InChI: InChI=1S/C31H35Cl2N3O2/c1-18-10-11-36(16-18)17-19-2-7-23(8-3-19)35-29-24-12-21(22-13-26(32)31(38)27(33)14-22)6-9-28(24)34-15-25(29)30(37)20-4-5-20/h6,9,12-15,18-20,23,38H,2-5,7-8,10-11,16-17H2,1H3,(H,34,35)/t18-,19?,23?/m1/s1
• InChIKey: OMSFFBMKVWKYKL-MVBMGLOESA-N
• XLogP: 7.82
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone?

The IUPAC name of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone (CID 163841876) is cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone.

What is the SMILES notation for cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone?

The canonical SMILES for cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone is C[C@@H]1CCN(CC2CCC(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(Cl)c(O)c(Cl)c5)cc34)CC2)C1.

What is the InChIKey of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone?

The InChIKey is OMSFFBMKVWKYKL-MVBMGLOESA-N. The full InChI is InChI=1S/C31H35Cl2N3O2/c1-18-10-11-36(16-18)17-19-2-7-23(8-3-19)35-29-24-12-21(22-13-26(32)31(38)27(33)14-22)6-9-28(24)34-15-25(29)30(37)20-4-5-20/h6,9,12-15,18-20,23,38H,2-5,7-8,10-11,16-17H2,1H3,(H,34,35)/t18-,19?,23?/m1/s1.

What are the key properties of cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone?

cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone has a molecular weight of 552.55 g/mol, XLogP of 7.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]cyclohexyl]amino]quinolin-3-yl]methanone is sourced from PubChem (CID 163841876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).