ethyl (3R)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]butanoate

C22H33N3O3 — CID 142348310

IUPACethyl (3R)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]butanoate
SMILESCCOC(=O)C[C@@H](C)N1CC(C)(CCCCc2ccc3c(n2)NCCC3)C1=O
InChIInChI=1S/C22H33N3O3/c1-4-28-19(26)14-16(2)25-15-22(3,21(25)27)12-6-5-9-18-11-10-17-8-7-13-23-20(17)24-18/h10-11,16H,4-9,12-15H2,1-3H3,(H,23,24)/t16-,22?/m1/s1
InChIKeyIKBGNDHVQCWMQA-XESZBRCGSA-N
MW387.52 g/mol
LogP3.34
Rot. Bonds9

About ethyl (3R)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]butanoate

ethyl (3R)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]butanoate (PubChem CID 142348310) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is ethyl (3R)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]butanoate
PubChem CID142348310
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nameethyl (3R)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]butanoate
SMILESCCOC(=O)C[C@@H](C)N1CC(C)(CCCCc2ccc3c(n2)NCCC3)C1=O
InChIInChI=1S/C22H33N3O3/c1-4-28-19(26)14-16(2)25-15-22(3,21(25)27)12-6-5-9-18-11-10-17-8-7-13-23-20(17)24-18/h10-11,16H,4-9,12-15H2,1-3H3,(H,23,24)/t16-,22?/m1/s1
InChIKeyIKBGNDHVQCWMQA-XESZBRCGSA-N
XLogP3.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(6-methoxy-3-pyridinyl)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]propanoic acid
CID 134499916
ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate
CID 11224366
ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[1-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]imidazol-2-yl]propanoate
CID 134499433
lithium;ethyl 2-[4-hydroxy-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-4-yl]acetate;2-[4-hydroxy-1-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-4-yl]acetic acid;hydroxide;hydrate
CID 159024304
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
ethyl 3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate
CID 22956148
ethyl 3-(6-methoxy-3-pyridinyl)-3-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]triazol-2-yl]propanoate
CID 134500350
ethyl (3S)-3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoate
CID 54261911
ethyl 2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetate
CID 22008742
ethyl (2R)-2-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 69396751
ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
CID 54463792
ethyl 3-[1-(6-methoxy-3-pyridinyl)-3-methyl-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-2H-imidazol-2-yl]propanoate
CID 175233262

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]butanoate?
The IUPAC name of ethyl (3R)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]butanoate (CID 142348310) is ethyl (3R)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]butanoate.
What is the SMILES notation for ethyl (3R)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]butanoate?
The canonical SMILES for ethyl (3R)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]butanoate is CCOC(=O)C[C@@H](C)N1CC(C)(CCCCc2ccc3c(n2)NCCC3)C1=O.
What is the InChIKey of ethyl (3R)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]butanoate?
The InChIKey is IKBGNDHVQCWMQA-XESZBRCGSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-4-28-19(26)14-16(2)25-15-22(3,21(25)27)12-6-5-9-18-11-10-17-8-7-13-23-20(17)24-18/h10-11,16H,4-9,12-15H2,1-3H3,(H,23,24)/t16-,22?/m1/s1.
What are the key properties of ethyl (3R)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]butanoate?
ethyl (3R)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]butanoate has a molecular weight of 387.52 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[3-methyl-2-oxo-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]azetidin-1-yl]butanoate is sourced from PubChem (CID 142348310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).