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

C26H29Cl2N5O5 — CID 146924277

IUPAC4-[2,3-dichloro-4-[(4-methylpiperazine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(NC(=O)N4CCN(C)CC4)c(Cl)c3Cl)ccnc2cc1OCCOC
InChIInChI=1S/C26H29Cl2N5O5/c1-29-25(34)17-14-16-19(15-22(17)37-13-12-36-3)30-7-6-20(16)38-21-5-4-18(23(27)24(21)28)31-26(35)33-10-8-32(2)9-11-33/h4-7,14-15H,8-13H2,1-3H3,(H,29,34)(H,31,35)
InChIKeyADTWKIGWMOXKEZ-UHFFFAOYSA-N
MW562.45 g/mol
LogP4.50
Rot. Bonds8

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

4-[2,3-dichloro-4-[(4-methylpiperazine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide (PubChem CID 146924277) has the molecular formula C26H29Cl2N5O5 and a molecular weight of 562.45 g/mol. Its IUPAC name is 4-[2,3-dichloro-4-[(4-methylpiperazine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[2,3-dichloro-4-[(4-methylpiperazine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide
PubChem CID146924277
Molecular FormulaC26H29Cl2N5O5
Molecular Weight562.45 g/mol
Exact Mass561.15
IUPAC Name4-[2,3-dichloro-4-[(4-methylpiperazine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(NC(=O)N4CCN(C)CC4)c(Cl)c3Cl)ccnc2cc1OCCOC
InChIInChI=1S/C26H29Cl2N5O5/c1-29-25(34)17-14-16-19(15-22(17)37-13-12-36-3)30-7-6-20(16)38-21-5-4-18(23(27)24(21)28)31-26(35)33-10-8-32(2)9-11-33/h4-7,14-15H,8-13H2,1-3H3,(H,29,34)(H,31,35)
InChIKeyADTWKIGWMOXKEZ-UHFFFAOYSA-N
XLogP4.50
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.45
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methylpiperazine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide?
The IUPAC name of 4-[2,3-dichloro-4-[(4-methylpiperazine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide (CID 146924277) is 4-[2,3-dichloro-4-[(4-methylpiperazine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide.
What is the SMILES notation for 4-[2,3-dichloro-4-[(4-methylpiperazine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide?
The canonical SMILES for 4-[2,3-dichloro-4-[(4-methylpiperazine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide is CNC(=O)c1cc2c(Oc3ccc(NC(=O)N4CCN(C)CC4)c(Cl)c3Cl)ccnc2cc1OCCOC.
What is the InChIKey of 4-[2,3-dichloro-4-[(4-methylpiperazine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide?
The InChIKey is ADTWKIGWMOXKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O5/c1-29-25(34)17-14-16-19(15-22(17)37-13-12-36-3)30-7-6-20(16)38-21-5-4-18(23(27)24(21)28)31-26(35)33-10-8-32(2)9-11-33/h4-7,14-15H,8-13H2,1-3H3,(H,29,34)(H,31,35).
What are the key properties of 4-[2,3-dichloro-4-[(4-methylpiperazine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide?
4-[2,3-dichloro-4-[(4-methylpiperazine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide has a molecular weight of 562.45 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dichloro-4-[(4-methylpiperazine-1-carbonyl)amino]phenoxy]-7-(2-methoxyethoxy)-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 146924277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).