3-(3-morpholin-4-ylphenyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]spiro[3.3]heptan-2-yl]propanoic acid

C30H39N3O3 — CID 134500179

IUPAC3-(3-morpholin-4-ylphenyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]spiro[3.3]heptan-2-yl]propanoic acid
SMILESO=C(O)CC(c1cccc(N2CCOCC2)c1)C1CC2(CC(CCc3ccc4c(n3)NCCC4)C2)C1
InChIInChI=1S/C30H39N3O3/c34-28(35)16-27(23-3-1-5-26(15-23)33-11-13-36-14-12-33)24-19-30(20-24)17-21(18-30)6-8-25-9-7-22-4-2-10-31-29(22)32-25/h1,3,5,7,9,15,21,24,27H,2,4,6,8,10-14,16-20H2,(H,31,32)(H,34,35)
InChIKeyVGEWSTPINXZNHI-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.27
Rot. Bonds8

About 3-(3-morpholin-4-ylphenyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]spiro[3.3]heptan-2-yl]propanoic acid

3-(3-morpholin-4-ylphenyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]spiro[3.3]heptan-2-yl]propanoic acid (PubChem CID 134500179) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 3-(3-morpholin-4-ylphenyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]spiro[3.3]heptan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-(3-morpholin-4-ylphenyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]spiro[3.3]heptan-2-yl]propanoic acid
PubChem CID134500179
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name3-(3-morpholin-4-ylphenyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]spiro[3.3]heptan-2-yl]propanoic acid
SMILESO=C(O)CC(c1cccc(N2CCOCC2)c1)C1CC2(CC(CCc3ccc4c(n3)NCCC4)C2)C1
InChIInChI=1S/C30H39N3O3/c34-28(35)16-27(23-3-1-5-26(15-23)33-11-13-36-14-12-33)24-19-30(20-24)17-21(18-30)6-8-25-9-7-22-4-2-10-31-29(22)32-25/h1,3,5,7,9,15,21,24,27H,2,4,6,8,10-14,16-20H2,(H,31,32)(H,34,35)
InChIKeyVGEWSTPINXZNHI-UHFFFAOYSA-N
XLogP5.27
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3-morpholin-4-ylphenyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]spiro[3.3]heptan-2-yl]propanoic acid with MolForge

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Related Compounds

3-(3-morpholin-4-ylphenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 118978094
(3R)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-(3-morpholin-4-ylphenyl)butanoic acid
CID 121242231
(2R)-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-methyl-3-(3-morpholin-4-ylphenyl)butanoic acid
CID 140877958
(3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(1,2,4-triazol-4-yl)phenyl]butanoic acid
CID 121246911
(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(1S,3R)-1-methyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-ium-1-yl]butanoic acid
CID 139030529
methyl (3R)-3-(3-bromo-5-morpholin-4-ylphenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 118978119
3-[3-(3-methylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 122553814
3-[3-(3-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 86272632
(3S)-3-(3-pyrrolidin-1-ylphenyl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121708
3-[3-[3-(fluoromethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 131985458
3-(2-fluoro-5-morpholin-4-ylphenyl)-4-[3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 118981870
3-(3,5-dichlorophenyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
CID 139450840

Frequently Asked Questions

What is the IUPAC name of 3-(3-morpholin-4-ylphenyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]spiro[3.3]heptan-2-yl]propanoic acid?
The IUPAC name of 3-(3-morpholin-4-ylphenyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]spiro[3.3]heptan-2-yl]propanoic acid (CID 134500179) is 3-(3-morpholin-4-ylphenyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]spiro[3.3]heptan-2-yl]propanoic acid.
What is the SMILES notation for 3-(3-morpholin-4-ylphenyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]spiro[3.3]heptan-2-yl]propanoic acid?
The canonical SMILES for 3-(3-morpholin-4-ylphenyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]spiro[3.3]heptan-2-yl]propanoic acid is O=C(O)CC(c1cccc(N2CCOCC2)c1)C1CC2(CC(CCc3ccc4c(n3)NCCC4)C2)C1.
What is the InChIKey of 3-(3-morpholin-4-ylphenyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]spiro[3.3]heptan-2-yl]propanoic acid?
The InChIKey is VGEWSTPINXZNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c34-28(35)16-27(23-3-1-5-26(15-23)33-11-13-36-14-12-33)24-19-30(20-24)17-21(18-30)6-8-25-9-7-22-4-2-10-31-29(22)32-25/h1,3,5,7,9,15,21,24,27H,2,4,6,8,10-14,16-20H2,(H,31,32)(H,34,35).
What are the key properties of 3-(3-morpholin-4-ylphenyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]spiro[3.3]heptan-2-yl]propanoic acid?
3-(3-morpholin-4-ylphenyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]spiro[3.3]heptan-2-yl]propanoic acid has a molecular weight of 489.66 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-morpholin-4-ylphenyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]spiro[3.3]heptan-2-yl]propanoic acid is sourced from PubChem (CID 134500179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).