3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid

C22H22Cl2N6O3 — CID 139414252

IUPAC3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid
SMILESCc1nc2c(cc1Cn1ncc(C(=O)NC(CC(=O)O)c3cc(Cl)cc(Cl)c3)n1)CCCN2
InChIInChI=1S/C22H22Cl2N6O3/c1-12-15(5-13-3-2-4-25-21(13)27-12)11-30-26-10-19(29-30)22(33)28-18(9-20(31)32)14-6-16(23)8-17(24)7-14/h5-8,10,18H,2-4,9,11H2,1H3,(H,25,27)(H,28,33)(H,31,32)
InChIKeyXKLDVYPXJZNMOC-UHFFFAOYSA-N
MW489.36 g/mol
LogP3.64
Rot. Bonds7

About 3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid

3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid (PubChem CID 139414252) has the molecular formula C22H22Cl2N6O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid
PubChem CID139414252
Molecular FormulaC22H22Cl2N6O3
Molecular Weight489.36 g/mol
Exact Mass488.11
IUPAC Name3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid
SMILESCc1nc2c(cc1Cn1ncc(C(=O)NC(CC(=O)O)c3cc(Cl)cc(Cl)c3)n1)CCCN2
InChIInChI=1S/C22H22Cl2N6O3/c1-12-15(5-13-3-2-4-25-21(13)27-12)11-30-26-10-19(29-30)22(33)28-18(9-20(31)32)14-6-16(23)8-17(24)7-14/h5-8,10,18H,2-4,9,11H2,1H3,(H,25,27)(H,28,33)(H,31,32)
InChIKeyXKLDVYPXJZNMOC-UHFFFAOYSA-N
XLogP3.64
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid
CID 139414470
methyl 3-(3,5-dichlorophenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]pyrazole-4-carbonyl]amino]propanoate
CID 139422206
(3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414293
3-(3,5-dichlorophenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
CID 139450840
(3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]propanoic acid
CID 134500403
(3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414321
3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414374
(3S)-3-(2-methylpyrimidin-5-yl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
CID 134500878
3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 159457964
(3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 139414396
3-(3-chlorophenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazin-2-yl]amino]propanoic acid
CID 155568897
3-(3,5-dichlorophenyl)-3-[methyl-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134499738

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid (CID 139414252) is 3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid is Cc1nc2c(cc1Cn1ncc(C(=O)NC(CC(=O)O)c3cc(Cl)cc(Cl)c3)n1)CCCN2.
What is the InChIKey of 3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid?
The InChIKey is XKLDVYPXJZNMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O3/c1-12-15(5-13-3-2-4-25-21(13)27-12)11-30-26-10-19(29-30)22(33)28-18(9-20(31)32)14-6-16(23)8-17(24)7-14/h5-8,10,18H,2-4,9,11H2,1H3,(H,25,27)(H,28,33)(H,31,32).
What are the key properties of 3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid?
3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid has a molecular weight of 489.36 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-3-[[2-[(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)methyl]triazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139414252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).