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

C24H30Cl2N4O2 — CID 134499738

IUPAC3-(3,5-dichlorophenyl)-3-[methyl-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
SMILESCN(C1CN(CCCc2ccc3c(n2)NCCC3)C1)C(CC(=O)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H30Cl2N4O2/c1-29(22(13-23(31)32)17-10-18(25)12-19(26)11-17)21-14-30(15-21)9-3-5-20-7-6-16-4-2-8-27-24(16)28-20/h6-7,10-12,21-22H,2-5,8-9,13-15H2,1H3,(H,27,28)(H,31,32)
InChIKeyVZCAOEISWVRGKP-UHFFFAOYSA-N
MW477.44 g/mol
LogP4.51
Rot. Bonds9

About 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

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 (PubChem CID 134499738) has the molecular formula C24H30Cl2N4O2 and a molecular weight of 477.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3-[methyl-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
PubChem CID134499738
Molecular FormulaC24H30Cl2N4O2
Molecular Weight477.44 g/mol
Exact Mass476.17
IUPAC Name3-(3,5-dichlorophenyl)-3-[methyl-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
SMILESCN(C1CN(CCCc2ccc3c(n2)NCCC3)C1)C(CC(=O)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H30Cl2N4O2/c1-29(22(13-23(31)32)17-10-18(25)12-19(26)11-17)21-14-30(15-21)9-3-5-20-7-6-16-4-2-8-27-24(16)28-20/h6-7,10-12,21-22H,2-5,8-9,13-15H2,1H3,(H,27,28)(H,31,32)
InChIKeyVZCAOEISWVRGKP-UHFFFAOYSA-N
XLogP4.51
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
3-[acetyl-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134514783
3-[methyl-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid
CID 174203107
(3S)-3-[methyl-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid
CID 165121209
3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 175526436
(3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid
CID 163414640
(3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134500120
ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate
CID 175693876
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-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134500045
1,3-dichlorobenzene;3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 165121218
3-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C1CN(CCCc2ccc3c(n2)NCCC3)C1)C(CC(=O)O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 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?
The InChIKey is VZCAOEISWVRGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N4O2/c1-29(22(13-23(31)32)17-10-18(25)12-19(26)11-17)21-14-30(15-21)9-3-5-20-7-6-16-4-2-8-27-24(16)28-20/h6-7,10-12,21-22H,2-5,8-9,13-15H2,1H3,(H,27,28)(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 477.44 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134499738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).