2-[4-[8-[2-(4-methoxyphenyl)ethynyl]imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine

C27H22N4O — CID 11258617

IUPAC2-[4-[8-[2-(4-methoxyphenyl)ethynyl]imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
SMILESCOc1ccc(C#Cc2ccc3ncc4ncn(-c5ccc(CCN)cc5)c4c3c2)cc1
InChIInChI=1S/C27H22N4O/c1-32-23-11-6-19(7-12-23)2-3-21-8-13-25-24(16-21)27-26(17-29-25)30-18-31(27)22-9-4-20(5-10-22)14-15-28/h4-13,16-18H,14-15,28H2,1H3
InChIKeyYKDDVFSLJZJKFP-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.48
Rot. Bonds4

About 2-[4-[8-[2-(4-methoxyphenyl)ethynyl]imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine

2-[4-[8-[2-(4-methoxyphenyl)ethynyl]imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine (PubChem CID 11258617) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[4-[8-[2-(4-methoxyphenyl)ethynyl]imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[8-[2-(4-methoxyphenyl)ethynyl]imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
PubChem CID11258617
Molecular FormulaC27H22N4O
Molecular Weight418.50 g/mol
Exact Mass418.18
IUPAC Name2-[4-[8-[2-(4-methoxyphenyl)ethynyl]imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
SMILESCOc1ccc(C#Cc2ccc3ncc4ncn(-c5ccc(CCN)cc5)c4c3c2)cc1
InChIInChI=1S/C27H22N4O/c1-32-23-11-6-19(7-12-23)2-3-21-8-13-25-24(16-21)27-26(17-29-25)30-18-31(27)22-9-4-20(5-10-22)14-15-28/h4-13,16-18H,14-15,28H2,1H3
InChIKeyYKDDVFSLJZJKFP-UHFFFAOYSA-N
XLogP4.48
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[2-(4-methoxyphenyl)ethynyl]imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
The IUPAC name of 2-[4-[8-[2-(4-methoxyphenyl)ethynyl]imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine (CID 11258617) is 2-[4-[8-[2-(4-methoxyphenyl)ethynyl]imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[8-[2-(4-methoxyphenyl)ethynyl]imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
The canonical SMILES for 2-[4-[8-[2-(4-methoxyphenyl)ethynyl]imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine is COc1ccc(C#Cc2ccc3ncc4ncn(-c5ccc(CCN)cc5)c4c3c2)cc1.
What is the InChIKey of 2-[4-[8-[2-(4-methoxyphenyl)ethynyl]imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
The InChIKey is YKDDVFSLJZJKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O/c1-32-23-11-6-19(7-12-23)2-3-21-8-13-25-24(16-21)27-26(17-29-25)30-18-31(27)22-9-4-20(5-10-22)14-15-28/h4-13,16-18H,14-15,28H2,1H3.
What are the key properties of 2-[4-[8-[2-(4-methoxyphenyl)ethynyl]imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine?
2-[4-[8-[2-(4-methoxyphenyl)ethynyl]imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine has a molecular weight of 418.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[2-(4-methoxyphenyl)ethynyl]imidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine is sourced from PubChem (CID 11258617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).