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

C36H46Cl2N4O2S — CID 145265505

IUPACN-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine;methanol
SMILESCCCC(C)(C)Oc1cc(NC2CCN(SC(C)N)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.CO
InChIInChI=1S/C35H42Cl2N4OS.CH4O/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;1-2/h6-15,21-23,29,34H,5,16-20,38H2,1-4H3,(H,39,40);2H,1H3
InChIKeyMMAAUTBURLBJRE-UHFFFAOYSA-N
MW669.76 g/mol
LogP9.12
Rot. Bonds11

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

N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine;methanol (PubChem CID 145265505) has the molecular formula C36H46Cl2N4O2S and a molecular weight of 669.76 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;methanol.

Molecular Properties

Compound NameN-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine;methanol
PubChem CID145265505
Molecular FormulaC36H46Cl2N4O2S
Molecular Weight669.76 g/mol
Exact Mass668.27
IUPAC NameN-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine;methanol
SMILESCCCC(C)(C)Oc1cc(NC2CCN(SC(C)N)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.CO
InChIInChI=1S/C35H42Cl2N4OS.CH4O/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;1-2/h6-15,21-23,29,34H,5,16-20,38H2,1-4H3,(H,39,40);2H,1H3
InChIKeyMMAAUTBURLBJRE-UHFFFAOYSA-N
XLogP9.12
TPSA83.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.76
LogP ≤ 59.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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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;methanol?
The IUPAC name of N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine;methanol (CID 145265505) is N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine;methanol.
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;methanol?
The canonical SMILES for N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine;methanol is CCCC(C)(C)Oc1cc(NC2CCN(SC(C)N)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.CO.
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;methanol?
The InChIKey is MMAAUTBURLBJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42Cl2N4OS.CH4O/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;1-2/h6-15,21-23,29,34H,5,16-20,38H2,1-4H3,(H,39,40);2H,1H3.
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;methanol?
N-[1-(1-aminoethylsulfanyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]-2-(2-methylpentan-2-yloxy)quinolin-4-amine;methanol has a molecular weight of 669.76 g/mol, XLogP of 9.12, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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;methanol is sourced from PubChem (CID 145265505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).