4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile

C33H30N4O — CID 23438340

IUPAC4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3ccc(CN4CCCCC4)cc3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C33H30N4O/c34-20-29-21-35-32-19-28(27-8-4-25(5-9-27)22-37-15-2-1-3-16-37)10-13-31(32)33(29)36-30-11-6-24(7-12-30)18-26-14-17-38-23-26/h4-14,17,19,21,23H,1-3,15-16,18,22H2,(H,35,36)
InChIKeyFQNHDNUATSOIKM-UHFFFAOYSA-N
MW498.63 g/mol
LogP7.69
Rot. Bonds7

About 4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile

4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile (PubChem CID 23438340) has the molecular formula C33H30N4O and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile
PubChem CID23438340
Molecular FormulaC33H30N4O
Molecular Weight498.63 g/mol
Exact Mass498.24
IUPAC Name4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3ccc(CN4CCCCC4)cc3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C33H30N4O/c34-20-29-21-35-32-19-28(27-8-4-25(5-9-27)22-37-15-2-1-3-16-37)10-13-31(32)33(29)36-30-11-6-24(7-12-30)18-26-14-17-38-23-26/h4-14,17,19,21,23H,1-3,15-16,18,22H2,(H,35,36)
InChIKeyFQNHDNUATSOIKM-UHFFFAOYSA-N
XLogP7.69
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-[4-(furan-3-ylmethyl)anilino]quinoline-3-carbonitrile
CID 23438373
4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile
CID 23437867
4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-iodoquinoline-3-carbonitrile
CID 69374169
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-(piperazin-1-ylmethyl)phenyl]quinoline-3-carbonitrile
CID 23438154
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile
CID 23437895
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
CID 23438005
7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
CID 23438309
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile
CID 23437924
4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
CID 23438122
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile
CID 23438112
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
CID 23438227
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(morpholin-4-ylmethyl)thiophen-3-yl]quinoline-3-carbonitrile
CID 23438055

Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile (CID 23438340) is 4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3ccc(CN4CCCCC4)cc3)ccc2c1Nc1ccc(Cc2ccoc2)cc1.
What is the InChIKey of 4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile?
The InChIKey is FQNHDNUATSOIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O/c34-20-29-21-35-32-19-28(27-8-4-25(5-9-27)22-37-15-2-1-3-16-37)10-13-31(32)33(29)36-30-11-6-24(7-12-30)18-26-14-17-38-23-26/h4-14,17,19,21,23H,1-3,15-16,18,22H2,(H,35,36).
What are the key properties of 4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile?
4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile has a molecular weight of 498.63 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-3-ylmethyl)anilino]-7-[4-(piperidin-1-ylmethyl)phenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).