6-[carbamoyl-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]pyridine-2-carboxylic acid

C27H23Cl2N5O5 — CID 67697001

IUPAC6-[carbamoyl-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]pyridine-2-carboxylic acid
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CN(C(N)=O)c4cccc(C(=O)O)n4)c3Cl)c2n1
InChIInChI=1S/C27H23Cl2N5O5/c1-15-9-10-16-5-3-7-21(25(16)31-15)39-14-17-18(28)11-12-20(24(17)29)33(2)23(35)13-34(27(30)38)22-8-4-6-19(32-22)26(36)37/h3-12H,13-14H2,1-2H3,(H2,30,38)(H,36,37)
InChIKeySXWICROSBFDASE-UHFFFAOYSA-N
MW568.42 g/mol
LogP5.07
Rot. Bonds8

About 6-[carbamoyl-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]pyridine-2-carboxylic acid

6-[carbamoyl-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]pyridine-2-carboxylic acid (PubChem CID 67697001) has the molecular formula C27H23Cl2N5O5 and a molecular weight of 568.42 g/mol. Its IUPAC name is 6-[carbamoyl-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[carbamoyl-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]pyridine-2-carboxylic acid
PubChem CID67697001
Molecular FormulaC27H23Cl2N5O5
Molecular Weight568.42 g/mol
Exact Mass567.11
IUPAC Name6-[carbamoyl-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]pyridine-2-carboxylic acid
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CN(C(N)=O)c4cccc(C(=O)O)n4)c3Cl)c2n1
InChIInChI=1S/C27H23Cl2N5O5/c1-15-9-10-16-5-3-7-21(25(16)31-15)39-14-17-18(28)11-12-20(24(17)29)33(2)23(35)13-34(27(30)38)22-8-4-6-19(32-22)26(36)37/h3-12H,13-14H2,1-2H3,(H2,30,38)(H,36,37)
InChIKeySXWICROSBFDASE-UHFFFAOYSA-N
XLogP5.07
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.42
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[carbamoyl-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[carbamoyl-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]pyridine-2-carboxylic acid (CID 67697001) is 6-[carbamoyl-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[carbamoyl-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[carbamoyl-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]pyridine-2-carboxylic acid is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CN(C(N)=O)c4cccc(C(=O)O)n4)c3Cl)c2n1.
What is the InChIKey of 6-[carbamoyl-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is SXWICROSBFDASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O5/c1-15-9-10-16-5-3-7-21(25(16)31-15)39-14-17-18(28)11-12-20(24(17)29)33(2)23(35)13-34(27(30)38)22-8-4-6-19(32-22)26(36)37/h3-12H,13-14H2,1-2H3,(H2,30,38)(H,36,37).
What are the key properties of 6-[carbamoyl-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]pyridine-2-carboxylic acid?
6-[carbamoyl-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 568.42 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[carbamoyl-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 67697001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).