N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine

C35H42Cl2N4OS — CID 145265506

About N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine

N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine (PubChem CID 145265506) has the molecular formula C35H42Cl2N4OS and a molecular weight of 637.72 g/mol. Its IUPAC name is N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine.

Molecular Properties

• Compound Name: N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine
• PubChem CID: 145265506
• Molecular Formula: C35H42Cl2N4OS
• Molecular Weight: 637.72 g/mol
• Exact Mass: 636.25
• IUPAC Name: N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine
• SMILES: CCCC(C)(C)Oc1cc(NC2CCN(SC(C)N)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
• InChI: InChI=1S/C35H42Cl2N4OS/c1-5-18-35(3,4)42-33-22-32(39-29-16-19-41(20-17-29)43-23(2)38)30-21-26(10-15-31(30)40-33)34(24-6-11-27(36)12-7-24)25-8-13-28(37)14-9-25/h6-15,21-23,29,34H,5,16-20,38H2,1-4H3,(H,39,40)
• InChIKey: LDRHIUXCKLRAAY-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 63.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.72
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine?

The IUPAC name of N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine (CID 145265506) is N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine.

What is the SMILES notation for N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine?

The canonical SMILES for N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine is CCCC(C)(C)Oc1cc(NC2CCN(SC(C)N)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.

What is the InChIKey of N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine?

The InChIKey is LDRHIUXCKLRAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42Cl2N4OS/c1-5-18-35(3,4)42-33-22-32(39-29-16-19-41(20-17-29)43-23(2)38)30-21-26(10-15-31(30)40-33)34(24-6-11-27(36)12-7-24)25-8-13-28(37)14-9-25/h6-15,21-23,29,34H,5,16-20,38H2,1-4H3,(H,39,40).

What are the key properties of N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine?

N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine has a molecular weight of 637.72 g/mol, XLogP of 9.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine is sourced from PubChem (CID 145265506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).