2-(5-methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile

C28H35N5O2 — CID 129072695

IUPAC2-(5-methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile
SMILESCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(C#N)c(OCCCN4CCCC4)cc3n2)o1
InChIInChI=1S/C28H35N5O2/c1-20-6-7-27(35-20)26-17-24(30-22-8-13-32(2)14-9-22)23-16-21(19-29)28(18-25(23)31-26)34-15-5-12-33-10-3-4-11-33/h6-7,16-18,22H,3-5,8-15H2,1-2H3,(H,30,31)
InChIKeyCTLBSSWLVZIRCU-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.05
Rot. Bonds8

About 2-(5-methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile

2-(5-methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile (PubChem CID 129072695) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-(5-methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile.

Molecular Properties

Compound Name2-(5-methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile
PubChem CID129072695
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name2-(5-methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile
SMILESCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(C#N)c(OCCCN4CCCC4)cc3n2)o1
InChIInChI=1S/C28H35N5O2/c1-20-6-7-27(35-20)26-17-24(30-22-8-13-32(2)14-9-22)23-16-21(19-29)28(18-25(23)31-26)34-15-5-12-33-10-3-4-11-33/h6-7,16-18,22H,3-5,8-15H2,1-2H3,(H,30,31)
InChIKeyCTLBSSWLVZIRCU-UHFFFAOYSA-N
XLogP5.05
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-Methoxy-2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-(pyrrolidin-1-yl)propoxy)quinolin-4-amine
CID 118607432
4-({2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-amino)-pyridine-2,6-dicarbonitrile
CID 11531115
1,2-Ethanediamine, N'-(2-(2-furanyl)-4-quinolinyl)-N,N-dimethyl-
CID 453072
N-([1]benzofuro[3,2-b]quinolin-11-yl)-N',N'-dimethylpropane-1,3-diamine
CID 11709518
6-methoxy-2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(piperidin-4-ylmethoxy)quinolin-4-amine
CID 118607373
6,7-dimethoxy-2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)quinolin-4-amine
CID 118607459
2-(5-Methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinolin-6-ol
CID 118607465
2-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
CID 118613614
2-(furan-3-yl)-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
CID 118613617
N-(1-cyclopropylpiperidin-4-yl)-6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
CID 118613624
4-[[6-Methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]-1-methylpiperidin-2-one
CID 118613626
3-[[6-methoxy-2-(5-methylfuran-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]amino]-N-methylpropanamide
CID 118613628

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile?
The IUPAC name of 2-(5-methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile (CID 129072695) is 2-(5-methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile.
What is the SMILES notation for 2-(5-methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile?
The canonical SMILES for 2-(5-methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile is Cc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(C#N)c(OCCCN4CCCC4)cc3n2)o1.
What is the InChIKey of 2-(5-methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile?
The InChIKey is CTLBSSWLVZIRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-20-6-7-27(35-20)26-17-24(30-22-8-13-32(2)14-9-22)23-16-21(19-29)28(18-25(23)31-26)34-15-5-12-33-10-3-4-11-33/h6-7,16-18,22H,3-5,8-15H2,1-2H3,(H,30,31).
What are the key properties of 2-(5-methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile?
2-(5-methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile has a molecular weight of 473.62 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylfuran-2-yl)-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carbonitrile is sourced from PubChem (CID 129072695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).