3-(3-cyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid

C27H30N4O3 — CID 139593557

IUPAC3-(3-cyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
SMILESO=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(C2CC2)c1
InChIInChI=1S/C27H30N4O3/c32-26(33)16-24(21-4-1-3-20(15-21)18-6-7-18)31-25-11-10-23(17-29-25)34-14-12-22-9-8-19-5-2-13-28-27(19)30-22/h1,3-4,8-11,15,17-18,24H,2,5-7,12-14,16H2,(H,28,30)(H,29,31)(H,32,33)
InChIKeyAPVMUACUMAKXLA-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.96
Rot. Bonds10

About 3-(3-cyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid

3-(3-cyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid (PubChem CID 139593557) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-(3-cyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3-cyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
PubChem CID139593557
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-(3-cyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
SMILESO=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(C2CC2)c1
InChIInChI=1S/C27H30N4O3/c32-26(33)16-24(21-4-1-3-20(15-21)18-6-7-18)31-25-11-10-23(17-29-25)34-14-12-22-9-8-19-5-2-13-28-27(19)30-22/h1,3-4,8-11,15,17-18,24H,2,5-7,12-14,16H2,(H,28,30)(H,29,31)(H,32,33)
InChIKeyAPVMUACUMAKXLA-UHFFFAOYSA-N
XLogP4.96
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2-{4-[2-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl}-cyclopropyl)acetic acid
CID 10132697
(S)-3-(6-Methoxy-pyridin-3-yl)-7-oxo-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 11200734
(S)-3-(6-Methoxy-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 11486328
(2,2-Dimethyl-3-{4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-phenyl}cyclopropyl)acetic acid
CID 22347519
(2-{3-Fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylamino)propoxy]-phenyl}cyclopropyl)acetic acid
CID 44423882
(3S,7S)-7-hydroxy-3-(6-methoxypyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 11452690
(3S,7R)-7-Hydroxy-3-(6-methoxy-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 11486773
3-(5-Methoxy-pyridin-3-yl)-3-{5-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-indol-1-yl}-propionic acid
CID 44399721
4-[3-(2-N-pyridyl)amino]-1-propyloxyphenyl-3-(3-pyridyl)butyric acid
CID 44423872
2-[4-[3-(2-Pyridinylamino)propoxy]phenyl]cyclopropaneacetic acid
CID 9905414
3-Phenyl-4-(4-(3-(pyridin-2-ylamino)propoxy)phenyl)butanoic acid
CID 9908437
3-Phenyl-4-{4-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-phenyl}-butyric acid
CID 9953715

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-(3-cyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid (CID 139593557) is 3-(3-cyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-(3-cyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-(3-cyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid is O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(C2CC2)c1.
What is the InChIKey of 3-(3-cyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
The InChIKey is APVMUACUMAKXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-26(33)16-24(21-4-1-3-20(15-21)18-6-7-18)31-25-11-10-23(17-29-25)34-14-12-22-9-8-19-5-2-13-28-27(19)30-22/h1,3-4,8-11,15,17-18,24H,2,5-7,12-14,16H2,(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 3-(3-cyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid?
3-(3-cyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid has a molecular weight of 458.56 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropylphenyl)-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 139593557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).