N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide

C29H24Cl2N6O3 — CID 18704944

IUPACN-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide
SMILESCc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)c4ccncc4)c3Cl)c2n1
InChIInChI=1S/C29H24Cl2N6O3/c1-18-14-24(37-13-12-33-17-37)20-4-3-5-25(28(20)35-18)40-16-21-22(30)6-7-23(27(21)31)36(2)26(38)15-34-29(39)19-8-10-32-11-9-19/h3-14,17H,15-16H2,1-2H3,(H,34,39)
InChIKeyRQIHPWWFCIIAQX-UHFFFAOYSA-N
MW575.46 g/mol
LogP5.40
Rot. Bonds8

About N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide

N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide (PubChem CID 18704944) has the molecular formula C29H24Cl2N6O3 and a molecular weight of 575.46 g/mol. Its IUPAC name is N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide
PubChem CID18704944
Molecular FormulaC29H24Cl2N6O3
Molecular Weight575.46 g/mol
Exact Mass574.13
IUPAC NameN-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide
SMILESCc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)c4ccncc4)c3Cl)c2n1
InChIInChI=1S/C29H24Cl2N6O3/c1-18-14-24(37-13-12-33-17-37)20-4-3-5-25(28(20)35-18)40-16-21-22(30)6-7-23(27(21)31)36(2)26(38)15-34-29(39)19-8-10-32-11-9-19/h3-14,17H,15-16H2,1-2H3,(H,34,39)
InChIKeyRQIHPWWFCIIAQX-UHFFFAOYSA-N
XLogP5.40
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide?
The IUPAC name of N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide (CID 18704944) is N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide is Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)c4ccncc4)c3Cl)c2n1.
What is the InChIKey of N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide?
The InChIKey is RQIHPWWFCIIAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N6O3/c1-18-14-24(37-13-12-33-17-37)20-4-3-5-25(28(20)35-18)40-16-21-22(30)6-7-23(27(21)31)36(2)26(38)15-34-29(39)19-8-10-32-11-9-19/h3-14,17H,15-16H2,1-2H3,(H,34,39).
What are the key properties of N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide?
N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide has a molecular weight of 575.46 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]pyridine-4-carboxamide is sourced from PubChem (CID 18704944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).