7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile

C32H31N5O — CID 23437884

IUPAC7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile
SMILESCN(C)CCNCc1cccc(-c2ccc3c(Nc4ccc(Cc5ccoc5)cc4)c(C#N)cnc3c2)c1
InChIInChI=1S/C32H31N5O/c1-37(2)14-13-34-20-24-4-3-5-26(17-24)27-8-11-30-31(18-27)35-21-28(19-33)32(30)36-29-9-6-23(7-10-29)16-25-12-15-38-22-25/h3-12,15,17-18,21-22,34H,13-14,16,20H2,1-2H3,(H,35,36)
InChIKeyOOBJEAIMTFDVOM-UHFFFAOYSA-N
MW501.63 g/mol
LogP6.35
Rot. Bonds10

About 7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile

7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile (PubChem CID 23437884) has the molecular formula C32H31N5O and a molecular weight of 501.63 g/mol. Its IUPAC name is 7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile
PubChem CID23437884
Molecular FormulaC32H31N5O
Molecular Weight501.63 g/mol
Exact Mass501.25
IUPAC Name7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile
SMILESCN(C)CCNCc1cccc(-c2ccc3c(Nc4ccc(Cc5ccoc5)cc4)c(C#N)cnc3c2)c1
InChIInChI=1S/C32H31N5O/c1-37(2)14-13-34-20-24-4-3-5-26(17-24)27-8-11-30-31(18-27)35-21-28(19-33)32(30)36-29-9-6-23(7-10-29)16-25-12-15-38-22-25/h3-12,15,17-18,21-22,34H,13-14,16,20H2,1-2H3,(H,35,36)
InChIKeyOOBJEAIMTFDVOM-UHFFFAOYSA-N
XLogP6.35
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile?
The IUPAC name of 7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile (CID 23437884) is 7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile.
What is the SMILES notation for 7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile?
The canonical SMILES for 7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile is CN(C)CCNCc1cccc(-c2ccc3c(Nc4ccc(Cc5ccoc5)cc4)c(C#N)cnc3c2)c1.
What is the InChIKey of 7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile?
The InChIKey is OOBJEAIMTFDVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O/c1-37(2)14-13-34-20-24-4-3-5-26(17-24)27-8-11-30-31(18-27)35-21-28(19-33)32(30)36-29-9-6-23(7-10-29)16-25-12-15-38-22-25/h3-12,15,17-18,21-22,34H,13-14,16,20H2,1-2H3,(H,35,36).
What are the key properties of 7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile?
7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile has a molecular weight of 501.63 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[2-(dimethylamino)ethylamino]methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile is sourced from PubChem (CID 23437884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).