4-chloro-2-methoxy-5-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]benzoic acid

C25H21ClN4O5S — CID 68879283

IUPAC4-chloro-2-methoxy-5-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]benzoic acid
SMILESCOc1cc(Cl)c(S(=O)(=O)N2CCc3c(ccnc3Nc3cnc4ccccc4c3)C2)cc1C(=O)O
InChIInChI=1S/C25H21ClN4O5S/c1-35-22-12-20(26)23(11-19(22)25(31)32)36(33,34)30-9-7-18-16(14-30)6-8-27-24(18)29-17-10-15-4-2-3-5-21(15)28-13-17/h2-6,8,10-13H,7,9,14H2,1H3,(H,27,29)(H,31,32)
InChIKeyBMLHWORXMOQINR-UHFFFAOYSA-N
MW524.99 g/mol
LogP4.48
Rot. Bonds6

About 4-chloro-2-methoxy-5-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]benzoic acid

4-chloro-2-methoxy-5-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]benzoic acid (PubChem CID 68879283) has the molecular formula C25H21ClN4O5S and a molecular weight of 524.99 g/mol. Its IUPAC name is 4-chloro-2-methoxy-5-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-methoxy-5-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]benzoic acid
PubChem CID68879283
Molecular FormulaC25H21ClN4O5S
Molecular Weight524.99 g/mol
Exact Mass524.09
IUPAC Name4-chloro-2-methoxy-5-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]benzoic acid
SMILESCOc1cc(Cl)c(S(=O)(=O)N2CCc3c(ccnc3Nc3cnc4ccccc4c3)C2)cc1C(=O)O
InChIInChI=1S/C25H21ClN4O5S/c1-35-22-12-20(26)23(11-19(22)25(31)32)36(33,34)30-9-7-18-16(14-30)6-8-27-24(18)29-17-10-15-4-2-3-5-21(15)28-13-17/h2-6,8,10-13H,7,9,14H2,1H3,(H,27,29)(H,31,32)
InChIKeyBMLHWORXMOQINR-UHFFFAOYSA-N
XLogP4.48
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.99
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(2-chloro-3-pyridinyl)sulfonyl]-N-quinolin-3-yl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 87597530
6-(4-methoxy-3-methylphenyl)sulfonyl-N-quinolin-3-yl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 68847177
2-fluoro-5-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]benzoic acid
CID 68879608
6-(4-propan-2-ylphenyl)sulfonyl-N-quinolin-3-yl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 68844408
6-naphthalen-2-ylsulfonyl-N-quinolin-3-yl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 68848416
6-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-quinolin-3-yl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 68880661
6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-N-quinolin-3-yl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 42643852
6-(5-methylthiophen-2-yl)sulfonyl-N-quinolin-3-yl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 68844013
6-(1-ethylpyrazol-4-yl)sulfonyl-N-quinolin-3-yl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 42643599
N-quinolin-3-yl-6-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 68845559
6-[(4-benzyl-1,2,5-oxadiazol-3-yl)sulfonyl]-N-quinolin-3-yl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 91295650
6-(1-phenylethyl)-N-quinolin-3-yl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 42645725

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-5-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]benzoic acid?
The IUPAC name of 4-chloro-2-methoxy-5-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]benzoic acid (CID 68879283) is 4-chloro-2-methoxy-5-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]benzoic acid.
What is the SMILES notation for 4-chloro-2-methoxy-5-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]benzoic acid?
The canonical SMILES for 4-chloro-2-methoxy-5-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]benzoic acid is COc1cc(Cl)c(S(=O)(=O)N2CCc3c(ccnc3Nc3cnc4ccccc4c3)C2)cc1C(=O)O.
What is the InChIKey of 4-chloro-2-methoxy-5-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]benzoic acid?
The InChIKey is BMLHWORXMOQINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O5S/c1-35-22-12-20(26)23(11-19(22)25(31)32)36(33,34)30-9-7-18-16(14-30)6-8-27-24(18)29-17-10-15-4-2-3-5-21(15)28-13-17/h2-6,8,10-13H,7,9,14H2,1H3,(H,27,29)(H,31,32).
What are the key properties of 4-chloro-2-methoxy-5-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]benzoic acid?
4-chloro-2-methoxy-5-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]benzoic acid has a molecular weight of 524.99 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-5-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]benzoic acid is sourced from PubChem (CID 68879283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).