4-(3,4-dichloroanilino)-7-methoxy-6-[1-(2-phenylprop-2-enoyl)piperidin-4-yl]oxyquinoline-3-carbonitrile

C31H26Cl2N4O3 — CID 175585276

IUPAC4-(3,4-dichloroanilino)-7-methoxy-6-[1-(2-phenylprop-2-enoyl)piperidin-4-yl]oxyquinoline-3-carbonitrile
SMILESC=C(C(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4)c(C#N)cnc3cc2OC)CC1)c1ccccc1
InChIInChI=1S/C31H26Cl2N4O3/c1-19(20-6-4-3-5-7-20)31(38)37-12-10-23(11-13-37)40-29-15-24-27(16-28(29)39-2)35-18-21(17-34)30(24)36-22-8-9-25(32)26(33)14-22/h3-9,14-16,18,23H,1,10-13H2,2H3,(H,35,36)
InChIKeyRYXBAPUUHMWTBL-UHFFFAOYSA-N
MW573.48 g/mol
LogP7.25
Rot. Bonds7

About 4-(3,4-dichloroanilino)-7-methoxy-6-[1-(2-phenylprop-2-enoyl)piperidin-4-yl]oxyquinoline-3-carbonitrile

4-(3,4-dichloroanilino)-7-methoxy-6-[1-(2-phenylprop-2-enoyl)piperidin-4-yl]oxyquinoline-3-carbonitrile (PubChem CID 175585276) has the molecular formula C31H26Cl2N4O3 and a molecular weight of 573.48 g/mol. Its IUPAC name is 4-(3,4-dichloroanilino)-7-methoxy-6-[1-(2-phenylprop-2-enoyl)piperidin-4-yl]oxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dichloroanilino)-7-methoxy-6-[1-(2-phenylprop-2-enoyl)piperidin-4-yl]oxyquinoline-3-carbonitrile
PubChem CID175585276
Molecular FormulaC31H26Cl2N4O3
Molecular Weight573.48 g/mol
Exact Mass572.14
IUPAC Name4-(3,4-dichloroanilino)-7-methoxy-6-[1-(2-phenylprop-2-enoyl)piperidin-4-yl]oxyquinoline-3-carbonitrile
SMILESC=C(C(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4)c(C#N)cnc3cc2OC)CC1)c1ccccc1
InChIInChI=1S/C31H26Cl2N4O3/c1-19(20-6-4-3-5-7-20)31(38)37-12-10-23(11-13-37)40-29-15-24-27(16-28(29)39-2)35-18-21(17-34)30(24)36-22-8-9-25(32)26(33)14-22/h3-9,14-16,18,23H,1,10-13H2,2H3,(H,35,36)
InChIKeyRYXBAPUUHMWTBL-UHFFFAOYSA-N
XLogP7.25
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.48
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155636891
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
CID 139443770
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
CID 89496228
1-[3-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 155636878
4-(3-chloro-2-fluoroanilino)-7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinoline-3-carbonitrile
CID 175375882
4-(3-hydroxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328853
N-[4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-3-cyano-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 89496111
7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinoline-3-carbonitrile
CID 169230721
1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
7-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]oxy-N-hydroxyheptanamide
CID 85471342

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichloroanilino)-7-methoxy-6-[1-(2-phenylprop-2-enoyl)piperidin-4-yl]oxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3,4-dichloroanilino)-7-methoxy-6-[1-(2-phenylprop-2-enoyl)piperidin-4-yl]oxyquinoline-3-carbonitrile (CID 175585276) is 4-(3,4-dichloroanilino)-7-methoxy-6-[1-(2-phenylprop-2-enoyl)piperidin-4-yl]oxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3,4-dichloroanilino)-7-methoxy-6-[1-(2-phenylprop-2-enoyl)piperidin-4-yl]oxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3,4-dichloroanilino)-7-methoxy-6-[1-(2-phenylprop-2-enoyl)piperidin-4-yl]oxyquinoline-3-carbonitrile is C=C(C(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4)c(C#N)cnc3cc2OC)CC1)c1ccccc1.
What is the InChIKey of 4-(3,4-dichloroanilino)-7-methoxy-6-[1-(2-phenylprop-2-enoyl)piperidin-4-yl]oxyquinoline-3-carbonitrile?
The InChIKey is RYXBAPUUHMWTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N4O3/c1-19(20-6-4-3-5-7-20)31(38)37-12-10-23(11-13-37)40-29-15-24-27(16-28(29)39-2)35-18-21(17-34)30(24)36-22-8-9-25(32)26(33)14-22/h3-9,14-16,18,23H,1,10-13H2,2H3,(H,35,36).
What are the key properties of 4-(3,4-dichloroanilino)-7-methoxy-6-[1-(2-phenylprop-2-enoyl)piperidin-4-yl]oxyquinoline-3-carbonitrile?
4-(3,4-dichloroanilino)-7-methoxy-6-[1-(2-phenylprop-2-enoyl)piperidin-4-yl]oxyquinoline-3-carbonitrile has a molecular weight of 573.48 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichloroanilino)-7-methoxy-6-[1-(2-phenylprop-2-enoyl)piperidin-4-yl]oxyquinoline-3-carbonitrile is sourced from PubChem (CID 175585276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).