4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-(morpholin-4-ylmethyl)phenyl]quinoline-3-carbonitrile

C32H27ClN4O2 — CID 23437914

IUPAC4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-(morpholin-4-ylmethyl)phenyl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3ccc(CN4CCOCC4)cc3)ccc2c1Nc1ccc(Cc2ccoc2)c(Cl)c1
InChIInChI=1S/C32H27ClN4O2/c33-30-17-28(7-5-26(30)15-23-9-12-39-21-23)36-32-27(18-34)19-35-31-16-25(6-8-29(31)32)24-3-1-22(2-4-24)20-37-10-13-38-14-11-37/h1-9,12,16-17,19,21H,10-11,13-15,20H2,(H,35,36)
InChIKeyBZMQGKUQDRGDRN-UHFFFAOYSA-N
MW535.05 g/mol
LogP7.19
Rot. Bonds7

About 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-(morpholin-4-ylmethyl)phenyl]quinoline-3-carbonitrile

4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-(morpholin-4-ylmethyl)phenyl]quinoline-3-carbonitrile (PubChem CID 23437914) has the molecular formula C32H27ClN4O2 and a molecular weight of 535.05 g/mol. Its IUPAC name is 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-(morpholin-4-ylmethyl)phenyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-(morpholin-4-ylmethyl)phenyl]quinoline-3-carbonitrile
PubChem CID23437914
Molecular FormulaC32H27ClN4O2
Molecular Weight535.05 g/mol
Exact Mass534.18
IUPAC Name4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-(morpholin-4-ylmethyl)phenyl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3ccc(CN4CCOCC4)cc3)ccc2c1Nc1ccc(Cc2ccoc2)c(Cl)c1
InChIInChI=1S/C32H27ClN4O2/c33-30-17-28(7-5-26(30)15-23-9-12-39-21-23)36-32-27(18-34)19-35-31-16-25(6-8-29(31)32)24-3-1-22(2-4-24)20-37-10-13-38-14-11-37/h1-9,12,16-17,19,21H,10-11,13-15,20H2,(H,35,36)
InChIKeyBZMQGKUQDRGDRN-UHFFFAOYSA-N
XLogP7.19
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.05
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-(morpholin-4-ylmethyl)phenyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-(morpholin-4-ylmethyl)phenyl]quinoline-3-carbonitrile (CID 23437914) is 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-(morpholin-4-ylmethyl)phenyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-(morpholin-4-ylmethyl)phenyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-(morpholin-4-ylmethyl)phenyl]quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3ccc(CN4CCOCC4)cc3)ccc2c1Nc1ccc(Cc2ccoc2)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-(morpholin-4-ylmethyl)phenyl]quinoline-3-carbonitrile?
The InChIKey is BZMQGKUQDRGDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN4O2/c33-30-17-28(7-5-26(30)15-23-9-12-39-21-23)36-32-27(18-34)19-35-31-16-25(6-8-29(31)32)24-3-1-22(2-4-24)20-37-10-13-38-14-11-37/h1-9,12,16-17,19,21H,10-11,13-15,20H2,(H,35,36).
What are the key properties of 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-(morpholin-4-ylmethyl)phenyl]quinoline-3-carbonitrile?
4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-(morpholin-4-ylmethyl)phenyl]quinoline-3-carbonitrile has a molecular weight of 535.05 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(furan-3-ylmethyl)anilino]-7-[4-(morpholin-4-ylmethyl)phenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 23437914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).