4-[2,3-dichloro-4-[(4-methylpiperidine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide

C27H30Cl2N4O5 — CID 155196308

IUPAC4-[2,3-dichloro-4-[(4-methylpiperidine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(NC(=O)N4CCC(C)CC4)c(Cl)c3Cl)ccnc2cc1OCCOC
InChIInChI=1S/C27H30Cl2N4O5/c1-16-7-10-33(11-8-16)27(35)32-19-4-5-22(25(29)24(19)28)38-21-6-9-31-20-15-23(37-13-12-36-3)18(14-17(20)21)26(34)30-2/h4-6,9,14-16H,7-8,10-13H2,1-3H3,(H,30,34)(H,32,35)
InChIKeyLJLYKZHVYLHXIO-UHFFFAOYSA-N
MW561.47 g/mol
LogP5.98
Rot. Bonds8

About 4-[2,3-dichloro-4-[(4-methylpiperidine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide

4-[2,3-dichloro-4-[(4-methylpiperidine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide (PubChem CID 155196308) has the molecular formula C27H30Cl2N4O5 and a molecular weight of 561.47 g/mol. Its IUPAC name is 4-[2,3-dichloro-4-[(4-methylpiperidine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[2,3-dichloro-4-[(4-methylpiperidine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide
PubChem CID155196308
Molecular FormulaC27H30Cl2N4O5
Molecular Weight561.47 g/mol
Exact Mass560.16
IUPAC Name4-[2,3-dichloro-4-[(4-methylpiperidine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(NC(=O)N4CCC(C)CC4)c(Cl)c3Cl)ccnc2cc1OCCOC
InChIInChI=1S/C27H30Cl2N4O5/c1-16-7-10-33(11-8-16)27(35)32-19-4-5-22(25(29)24(19)28)38-21-6-9-31-20-15-23(37-13-12-36-3)18(14-17(20)21)26(34)30-2/h4-6,9,14-16H,7-8,10-13H2,1-3H3,(H,30,34)(H,32,35)
InChIKeyLJLYKZHVYLHXIO-UHFFFAOYSA-N
XLogP5.98
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.47
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dichloro-4-[(4-methylpiperidine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide?
The IUPAC name of 4-[2,3-dichloro-4-[(4-methylpiperidine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide (CID 155196308) is 4-[2,3-dichloro-4-[(4-methylpiperidine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide.
What is the SMILES notation for 4-[2,3-dichloro-4-[(4-methylpiperidine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide?
The canonical SMILES for 4-[2,3-dichloro-4-[(4-methylpiperidine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide is CNC(=O)c1cc2c(Oc3ccc(NC(=O)N4CCC(C)CC4)c(Cl)c3Cl)ccnc2cc1OCCOC.
What is the InChIKey of 4-[2,3-dichloro-4-[(4-methylpiperidine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide?
The InChIKey is LJLYKZHVYLHXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O5/c1-16-7-10-33(11-8-16)27(35)32-19-4-5-22(25(29)24(19)28)38-21-6-9-31-20-15-23(37-13-12-36-3)18(14-17(20)21)26(34)30-2/h4-6,9,14-16H,7-8,10-13H2,1-3H3,(H,30,34)(H,32,35).
What are the key properties of 4-[2,3-dichloro-4-[(4-methylpiperidine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide?
4-[2,3-dichloro-4-[(4-methylpiperidine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide has a molecular weight of 561.47 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dichloro-4-[(4-methylpiperidine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 155196308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).