7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile

C32H30Cl2FN5O3 — CID 177021274

IUPAC7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3cc(F)c(OCc4cccc(Cl)n4)cc3Cl)c(C#N)cnc2cc1OCC1CC2(CCNCC2)C1
InChIInChI=1S/C32H30Cl2FN5O3/c1-41-28-9-22-25(12-29(28)42-17-19-13-32(14-19)5-7-37-8-6-32)38-16-20(15-36)31(22)40-26-11-24(35)27(10-23(26)33)43-18-21-3-2-4-30(34)39-21/h2-4,9-12,16,19,37H,5-8,13-14,17-18H2,1H3,(H,38,40)
InChIKeyCHISVMHSDVAUBH-UHFFFAOYSA-N
MW622.53 g/mol
LogP7.44
Rot. Bonds9

About 7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile

7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile (PubChem CID 177021274) has the molecular formula C32H30Cl2FN5O3 and a molecular weight of 622.53 g/mol. Its IUPAC name is 7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile
PubChem CID177021274
Molecular FormulaC32H30Cl2FN5O3
Molecular Weight622.53 g/mol
Exact Mass621.17
IUPAC Name7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3cc(F)c(OCc4cccc(Cl)n4)cc3Cl)c(C#N)cnc2cc1OCC1CC2(CCNCC2)C1
InChIInChI=1S/C32H30Cl2FN5O3/c1-41-28-9-22-25(12-29(28)42-17-19-13-32(14-19)5-7-37-8-6-32)38-16-20(15-36)31(22)40-26-11-24(35)27(10-23(26)33)43-18-21-3-2-4-30(34)39-21/h2-4,9-12,16,19,37H,5-8,13-14,17-18H2,1H3,(H,38,40)
InChIKeyCHISVMHSDVAUBH-UHFFFAOYSA-N
XLogP7.44
TPSA101.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.53
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile
CID 177021098
N-[7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide
CID 177021208
7-(7-azaspiro[3.5]nonan-2-yloxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-6-methoxyquinoline-3-carbonitrile
CID 177021103
4-[2-chloro-5-fluoro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-[4-[cyano(methyl)boranyl]-2-ethylbutoxy]-6-fluoroquinoline-3-carbonitrile
CID 177021228
7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinoline-3-carbonitrile
CID 177021342
4-(2,3-dichloroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328902
4-(2-chloro-5-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328916
4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 72695380
N-[7-(8-azaspiro[4.5]decan-3-ylmethoxy)-4-[2-chloro-4-[(3-methyl-2-pyridinyl)methoxy]anilino]-3-cyanoquinolin-6-yl]acetamide
CID 177021133
4-(2-chloro-5-methoxyanilino)-6-methoxy-7-(2-methoxyethoxy)quinoline-3-carbonitrile
CID 23498091
4-(2,4-dihydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 22466547
4-(4-fluoroanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846

Frequently Asked Questions

What is the IUPAC name of 7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile (CID 177021274) is 7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile is COc1cc2c(Nc3cc(F)c(OCc4cccc(Cl)n4)cc3Cl)c(C#N)cnc2cc1OCC1CC2(CCNCC2)C1.
What is the InChIKey of 7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is CHISVMHSDVAUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2FN5O3/c1-41-28-9-22-25(12-29(28)42-17-19-13-32(14-19)5-7-37-8-6-32)38-16-20(15-36)31(22)40-26-11-24(35)27(10-23(26)33)43-18-21-3-2-4-30(34)39-21/h2-4,9-12,16,19,37H,5-8,13-14,17-18H2,1H3,(H,38,40).
What are the key properties of 7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile?
7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 622.53 g/mol, XLogP of 7.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-azaspiro[3.5]nonan-2-ylmethoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 177021274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).