6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine

C28H26N4 — CID 59834744

IUPAC6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine
SMILES[C-]#[N+]c1ccc(-c2ccc3nccc(Nc4ccc(C5CCN(C)CC5)cc4)c3c2)cc1
InChIInChI=1S/C28H26N4/c1-29-24-8-3-21(4-9-24)23-7-12-27-26(19-23)28(13-16-30-27)31-25-10-5-20(6-11-25)22-14-17-32(2)18-15-22/h3-13,16,19,22H,14-15,17-18H2,2H3,(H,30,31)
InChIKeyKIGNYUYYYGMGOJ-UHFFFAOYSA-N
MW418.54 g/mol
LogP7.01
Rot. Bonds4

About 6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine

6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine (PubChem CID 59834744) has the molecular formula C28H26N4 and a molecular weight of 418.54 g/mol. Its IUPAC name is 6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine.

Molecular Properties

Compound Name6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine
PubChem CID59834744
Molecular FormulaC28H26N4
Molecular Weight418.54 g/mol
Exact Mass418.22
IUPAC Name6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine
SMILES[C-]#[N+]c1ccc(-c2ccc3nccc(Nc4ccc(C5CCN(C)CC5)cc4)c3c2)cc1
InChIInChI=1S/C28H26N4/c1-29-24-8-3-21(4-9-24)23-7-12-27-26(19-23)28(13-16-30-27)31-25-10-5-20(6-11-25)22-14-17-32(2)18-15-22/h3-13,16,19,22H,14-15,17-18H2,2H3,(H,30,31)
InChIKeyKIGNYUYYYGMGOJ-UHFFFAOYSA-N
XLogP7.01
TPSA32.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine?
The IUPAC name of 6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine (CID 59834744) is 6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine.
What is the SMILES notation for 6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine?
The canonical SMILES for 6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine is [C-]#[N+]c1ccc(-c2ccc3nccc(Nc4ccc(C5CCN(C)CC5)cc4)c3c2)cc1.
What is the InChIKey of 6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine?
The InChIKey is KIGNYUYYYGMGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4/c1-29-24-8-3-21(4-9-24)23-7-12-27-26(19-23)28(13-16-30-27)31-25-10-5-20(6-11-25)22-14-17-32(2)18-15-22/h3-13,16,19,22H,14-15,17-18H2,2H3,(H,30,31).
What are the key properties of 6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine?
6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine has a molecular weight of 418.54 g/mol, XLogP of 7.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine is sourced from PubChem (CID 59834744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).