4-N-[6-methoxy-4-[2-(4-methoxyphenyl)sulfanylethyl]quinolin-8-yl]pentane-1,4-diamine

C24H31N3O2S — CID 12529739

IUPAC4-N-[6-methoxy-4-[2-(4-methoxyphenyl)sulfanylethyl]quinolin-8-yl]pentane-1,4-diamine
SMILESCOc1ccc(SCCc2ccnc3c(NC(C)CCCN)cc(OC)cc23)cc1
InChIInChI=1S/C24H31N3O2S/c1-17(5-4-12-25)27-23-16-20(29-3)15-22-18(10-13-26-24(22)23)11-14-30-21-8-6-19(28-2)7-9-21/h6-10,13,15-17,27H,4-5,11-12,14,25H2,1-3H3
InChIKeySLUINMNDBPPYRN-UHFFFAOYSA-N
MW425.60 g/mol
LogP5.13
Rot. Bonds11

About 4-N-[6-methoxy-4-[2-(4-methoxyphenyl)sulfanylethyl]quinolin-8-yl]pentane-1,4-diamine

4-N-[6-methoxy-4-[2-(4-methoxyphenyl)sulfanylethyl]quinolin-8-yl]pentane-1,4-diamine (PubChem CID 12529739) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 4-N-[6-methoxy-4-[2-(4-methoxyphenyl)sulfanylethyl]quinolin-8-yl]pentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[6-methoxy-4-[2-(4-methoxyphenyl)sulfanylethyl]quinolin-8-yl]pentane-1,4-diamine
PubChem CID12529739
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name4-N-[6-methoxy-4-[2-(4-methoxyphenyl)sulfanylethyl]quinolin-8-yl]pentane-1,4-diamine
SMILESCOc1ccc(SCCc2ccnc3c(NC(C)CCCN)cc(OC)cc23)cc1
InChIInChI=1S/C24H31N3O2S/c1-17(5-4-12-25)27-23-16-20(29-3)15-22-18(10-13-26-24(22)23)11-14-30-21-8-6-19(28-2)7-9-21/h6-10,13,15-17,27H,4-5,11-12,14,25H2,1-3H3
InChIKeySLUINMNDBPPYRN-UHFFFAOYSA-N
XLogP5.13
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[6-methoxy-4-[2-(4-methoxyphenyl)sulfanylethyl]quinolin-8-yl]pentane-1,4-diamine?
The IUPAC name of 4-N-[6-methoxy-4-[2-(4-methoxyphenyl)sulfanylethyl]quinolin-8-yl]pentane-1,4-diamine (CID 12529739) is 4-N-[6-methoxy-4-[2-(4-methoxyphenyl)sulfanylethyl]quinolin-8-yl]pentane-1,4-diamine.
What is the SMILES notation for 4-N-[6-methoxy-4-[2-(4-methoxyphenyl)sulfanylethyl]quinolin-8-yl]pentane-1,4-diamine?
The canonical SMILES for 4-N-[6-methoxy-4-[2-(4-methoxyphenyl)sulfanylethyl]quinolin-8-yl]pentane-1,4-diamine is COc1ccc(SCCc2ccnc3c(NC(C)CCCN)cc(OC)cc23)cc1.
What is the InChIKey of 4-N-[6-methoxy-4-[2-(4-methoxyphenyl)sulfanylethyl]quinolin-8-yl]pentane-1,4-diamine?
The InChIKey is SLUINMNDBPPYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-17(5-4-12-25)27-23-16-20(29-3)15-22-18(10-13-26-24(22)23)11-14-30-21-8-6-19(28-2)7-9-21/h6-10,13,15-17,27H,4-5,11-12,14,25H2,1-3H3.
What are the key properties of 4-N-[6-methoxy-4-[2-(4-methoxyphenyl)sulfanylethyl]quinolin-8-yl]pentane-1,4-diamine?
4-N-[6-methoxy-4-[2-(4-methoxyphenyl)sulfanylethyl]quinolin-8-yl]pentane-1,4-diamine has a molecular weight of 425.60 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-methoxy-4-[2-(4-methoxyphenyl)sulfanylethyl]quinolin-8-yl]pentane-1,4-diamine is sourced from PubChem (CID 12529739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).