(3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid

C26H28FN5O3 — CID 134500870

IUPAC(3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1(F)CN(CCc2ccc3c(n2)NCCC3)C1)c1cnc2ccccc2c1
InChIInChI=1S/C26H28FN5O3/c27-26(15-32(16-26)11-9-20-8-7-17-5-3-10-28-24(17)30-20)25(35)31-22(13-23(33)34)19-12-18-4-1-2-6-21(18)29-14-19/h1-2,4,6-8,12,14,22H,3,5,9-11,13,15-16H2,(H,28,30)(H,31,35)(H,33,34)/t22-/m0/s1
InChIKeySLYHLKJWUUYVBV-QFIPXVFZSA-N
MW477.54 g/mol
LogP2.89
Rot. Bonds8

About (3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid

(3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid (PubChem CID 134500870) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is (3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid
PubChem CID134500870
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name(3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)C1(F)CN(CCc2ccc3c(n2)NCCC3)C1)c1cnc2ccccc2c1
InChIInChI=1S/C26H28FN5O3/c27-26(15-32(16-26)11-9-20-8-7-17-5-3-10-28-24(17)30-20)25(35)31-22(13-23(33)34)19-12-18-4-1-2-6-21(18)29-14-19/h1-2,4,6-8,12,14,22H,3,5,9-11,13,15-16H2,(H,28,30)(H,31,35)(H,33,34)/t22-/m0/s1
InChIKeySLYHLKJWUUYVBV-QFIPXVFZSA-N
XLogP2.89
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid with MolForge

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Related Compounds

(3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
CID 134514357
(3S)-3-quinolin-3-yl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121855
N-(1-quinolin-3-ylpropyl)-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide
CID 20691582
ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
CID 54463792
ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate
CID 70249932
3-quinolin-3-yl-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid
CID 10481110
(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-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 75002097
7-quinolin-3-yl-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonan-4-one
CID 18680492
(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-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
methyl 3-quinolin-3-yl-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoate
CID 42605776

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid (CID 134500870) is (3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid is O=C(O)C[C@H](NC(=O)C1(F)CN(CCc2ccc3c(n2)NCCC3)C1)c1cnc2ccccc2c1.
What is the InChIKey of (3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid?
The InChIKey is SLYHLKJWUUYVBV-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28FN5O3/c27-26(15-32(16-26)11-9-20-8-7-17-5-3-10-28-24(17)30-20)25(35)31-22(13-23(33)34)19-12-18-4-1-2-6-21(18)29-14-19/h1-2,4,6-8,12,14,22H,3,5,9-11,13,15-16H2,(H,28,30)(H,31,35)(H,33,34)/t22-/m0/s1.
What are the key properties of (3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid?
(3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid has a molecular weight of 477.54 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid is sourced from PubChem (CID 134500870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).