4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile

C35H35N5OS — CID 23438234

IUPAC4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3csc(CN4CCC(N5CCCC5)CC4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C35H35N5OS/c36-20-29-21-37-34-19-27(28-18-32(42-24-28)22-39-14-9-31(10-15-39)40-12-1-2-13-40)5-8-33(34)35(29)38-30-6-3-25(4-7-30)17-26-11-16-41-23-26/h3-8,11,16,18-19,21,23-24,31H,1-2,9-10,12-15,17,22H2,(H,37,38)
InChIKeyBARCGVQOIDGNOY-UHFFFAOYSA-N
MW573.77 g/mol
LogP7.82
Rot. Bonds8

About 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile

4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile (PubChem CID 23438234) has the molecular formula C35H35N5OS and a molecular weight of 573.77 g/mol. Its IUPAC name is 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
PubChem CID23438234
Molecular FormulaC35H35N5OS
Molecular Weight573.77 g/mol
Exact Mass573.26
IUPAC Name4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3csc(CN4CCC(N5CCCC5)CC4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C35H35N5OS/c36-20-29-21-37-34-19-27(28-18-32(42-24-28)22-39-14-9-31(10-15-39)40-12-1-2-13-40)5-8-33(34)35(29)38-30-6-3-25(4-7-30)17-26-11-16-41-23-26/h3-8,11,16,18-19,21,23-24,31H,1-2,9-10,12-15,17,22H2,(H,37,38)
InChIKeyBARCGVQOIDGNOY-UHFFFAOYSA-N
XLogP7.82
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.77
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile (CID 23438234) is 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3csc(CN4CCC(N5CCCC5)CC4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1.
What is the InChIKey of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The InChIKey is BARCGVQOIDGNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5OS/c36-20-29-21-37-34-19-27(28-18-32(42-24-28)22-39-14-9-31(10-15-39)40-12-1-2-13-40)5-8-33(34)35(29)38-30-6-3-25(4-7-30)17-26-11-16-41-23-26/h3-8,11,16,18-19,21,23-24,31H,1-2,9-10,12-15,17,22H2,(H,37,38).
What are the key properties of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile has a molecular weight of 573.77 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).