4-[(6-chloro-1-benzofuran-4-yl)amino]-5-(oxan-2-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile

C30H31ClN4O4 — CID 10174975

IUPAC4-[(6-chloro-1-benzofuran-4-yl)amino]-5-(oxan-2-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(OCCCN3CCCC3)cc(OC3CCCCO3)c2c1Nc1cc(Cl)cc2occc12
InChIInChI=1S/C30H31ClN4O4/c31-21-14-24(23-7-13-37-26(23)15-21)34-30-20(18-32)19-33-25-16-22(36-12-5-10-35-8-2-3-9-35)17-27(29(25)30)39-28-6-1-4-11-38-28/h7,13-17,19,28H,1-6,8-12H2,(H,33,34)
InChIKeyGEKIWRNQZFQMHS-UHFFFAOYSA-N
MW547.06 g/mol
LogP7.02
Rot. Bonds9

About 4-[(6-chloro-1-benzofuran-4-yl)amino]-5-(oxan-2-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile

4-[(6-chloro-1-benzofuran-4-yl)amino]-5-(oxan-2-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile (PubChem CID 10174975) has the molecular formula C30H31ClN4O4 and a molecular weight of 547.06 g/mol. Its IUPAC name is 4-[(6-chloro-1-benzofuran-4-yl)amino]-5-(oxan-2-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(6-chloro-1-benzofuran-4-yl)amino]-5-(oxan-2-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
PubChem CID10174975
Molecular FormulaC30H31ClN4O4
Molecular Weight547.06 g/mol
Exact Mass546.20
IUPAC Name4-[(6-chloro-1-benzofuran-4-yl)amino]-5-(oxan-2-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(OCCCN3CCCC3)cc(OC3CCCCO3)c2c1Nc1cc(Cl)cc2occc12
InChIInChI=1S/C30H31ClN4O4/c31-21-14-24(23-7-13-37-26(23)15-21)34-30-20(18-32)19-33-25-16-22(36-12-5-10-35-8-2-3-9-35)17-27(29(25)30)39-28-6-1-4-11-38-28/h7,13-17,19,28H,1-6,8-12H2,(H,33,34)
InChIKeyGEKIWRNQZFQMHS-UHFFFAOYSA-N
XLogP7.02
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.06
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-chloro-1-benzofuran-7-yl)amino]-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinoline-3-carbonitrile
CID 90907510
4-chloro-5-(oxan-4-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
CID 22140750
4-(4-chloro-2-fluoroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 10140112
4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 118680025
4-[3-[4-chloro-5-(oxan-4-yloxy)quinazolin-7-yl]oxypropyl]morpholine
CID 86601567
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-nitrosopiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 171379934
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinoline-3-carbonitrile
CID 137421535
4-(2,4-dichloro-5-hydroxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 58741108
7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 154688469
4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 72695380
4-[[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]amino]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
CID 10459785
7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 123353832

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1-benzofuran-4-yl)amino]-5-(oxan-2-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-[(6-chloro-1-benzofuran-4-yl)amino]-5-(oxan-2-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile (CID 10174975) is 4-[(6-chloro-1-benzofuran-4-yl)amino]-5-(oxan-2-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[(6-chloro-1-benzofuran-4-yl)amino]-5-(oxan-2-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-[(6-chloro-1-benzofuran-4-yl)amino]-5-(oxan-2-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile is N#Cc1cnc2cc(OCCCN3CCCC3)cc(OC3CCCCO3)c2c1Nc1cc(Cl)cc2occc12.
What is the InChIKey of 4-[(6-chloro-1-benzofuran-4-yl)amino]-5-(oxan-2-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile?
The InChIKey is GEKIWRNQZFQMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O4/c31-21-14-24(23-7-13-37-26(23)15-21)34-30-20(18-32)19-33-25-16-22(36-12-5-10-35-8-2-3-9-35)17-27(29(25)30)39-28-6-1-4-11-38-28/h7,13-17,19,28H,1-6,8-12H2,(H,33,34).
What are the key properties of 4-[(6-chloro-1-benzofuran-4-yl)amino]-5-(oxan-2-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile?
4-[(6-chloro-1-benzofuran-4-yl)amino]-5-(oxan-2-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile has a molecular weight of 547.06 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1-benzofuran-4-yl)amino]-5-(oxan-2-yloxy)-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 10174975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).