N-[[4-[N-methyl-4-(3-morpholin-4-ylpropyl)anilino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C30H38N4OS — CID 89232129

IUPACN-[[4-[N-methyl-4-(3-morpholin-4-ylpropyl)anilino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCN(Sc1ccc(CNC2CCCc3cccnc32)cc1)c1ccc(CCCN2CCOCC2)cc1
InChIInChI=1S/C30H38N4OS/c1-33(27-13-9-24(10-14-27)5-4-18-34-19-21-35-22-20-34)36-28-15-11-25(12-16-28)23-32-29-8-2-6-26-7-3-17-31-30(26)29/h3,7,9-17,29,32H,2,4-6,8,18-23H2,1H3
InChIKeyOUHAKCSZJDBHIV-UHFFFAOYSA-N
MW502.73 g/mol
LogP5.66
Rot. Bonds10

About N-[[4-[N-methyl-4-(3-morpholin-4-ylpropyl)anilino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-[[4-[N-methyl-4-(3-morpholin-4-ylpropyl)anilino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 89232129) has the molecular formula C30H38N4OS and a molecular weight of 502.73 g/mol. Its IUPAC name is N-[[4-[N-methyl-4-(3-morpholin-4-ylpropyl)anilino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-[[4-[N-methyl-4-(3-morpholin-4-ylpropyl)anilino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID89232129
Molecular FormulaC30H38N4OS
Molecular Weight502.73 g/mol
Exact Mass502.28
IUPAC NameN-[[4-[N-methyl-4-(3-morpholin-4-ylpropyl)anilino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCN(Sc1ccc(CNC2CCCc3cccnc32)cc1)c1ccc(CCCN2CCOCC2)cc1
InChIInChI=1S/C30H38N4OS/c1-33(27-13-9-24(10-14-27)5-4-18-34-19-21-35-22-20-34)36-28-15-11-25(12-16-28)23-32-29-8-2-6-26-7-3-17-31-30(26)29/h3,7,9-17,29,32H,2,4-6,8,18-23H2,1H3
InChIKeyOUHAKCSZJDBHIV-UHFFFAOYSA-N
XLogP5.66
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.73
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[N-methyl-4-(3-morpholin-4-ylpropyl)anilino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-[[4-[N-methyl-4-(3-morpholin-4-ylpropyl)anilino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 89232129) is N-[[4-[N-methyl-4-(3-morpholin-4-ylpropyl)anilino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-[[4-[N-methyl-4-(3-morpholin-4-ylpropyl)anilino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-[[4-[N-methyl-4-(3-morpholin-4-ylpropyl)anilino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is CN(Sc1ccc(CNC2CCCc3cccnc32)cc1)c1ccc(CCCN2CCOCC2)cc1.
What is the InChIKey of N-[[4-[N-methyl-4-(3-morpholin-4-ylpropyl)anilino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is OUHAKCSZJDBHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4OS/c1-33(27-13-9-24(10-14-27)5-4-18-34-19-21-35-22-20-34)36-28-15-11-25(12-16-28)23-32-29-8-2-6-26-7-3-17-31-30(26)29/h3,7,9-17,29,32H,2,4-6,8,18-23H2,1H3.
What are the key properties of N-[[4-[N-methyl-4-(3-morpholin-4-ylpropyl)anilino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
N-[[4-[N-methyl-4-(3-morpholin-4-ylpropyl)anilino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 502.73 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[N-methyl-4-(3-morpholin-4-ylpropyl)anilino]sulfanylphenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 89232129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).