(3S)-3-[3-(2,2-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid

C32H45FN4O4 — CID 165121646

IUPAC(3S)-3-[3-(2,2-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid
SMILESCC1(C)CN(c2cc([C@@H](CO[C@@H]3CCCN(CCCc4ccc5c(n4)NCCC5)C3)CC(=O)O)ccc2F)CCO1
InChIInChI=1S/C32H45FN4O4/c1-32(2)22-37(16-17-41-32)29-18-24(10-12-28(29)33)25(19-30(38)39)21-40-27-8-5-15-36(20-27)14-4-7-26-11-9-23-6-3-13-34-31(23)35-26/h9-12,18,25,27H,3-8,13-17,19-22H2,1-2H3,(H,34,35)(H,38,39)/t25-,27-/m1/s1
InChIKeySTOXKWXSEZCPRI-XNMGPUDCSA-N
MW568.73 g/mol
LogP4.87
Rot. Bonds11

About (3S)-3-[3-(2,2-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid

(3S)-3-[3-(2,2-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid (PubChem CID 165121646) has the molecular formula C32H45FN4O4 and a molecular weight of 568.73 g/mol. Its IUPAC name is (3S)-3-[3-(2,2-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(2,2-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid
PubChem CID165121646
Molecular FormulaC32H45FN4O4
Molecular Weight568.73 g/mol
Exact Mass568.34
IUPAC Name(3S)-3-[3-(2,2-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid
SMILESCC1(C)CN(c2cc([C@@H](CO[C@@H]3CCCN(CCCc4ccc5c(n4)NCCC5)C3)CC(=O)O)ccc2F)CCO1
InChIInChI=1S/C32H45FN4O4/c1-32(2)22-37(16-17-41-32)29-18-24(10-12-28(29)33)25(19-30(38)39)21-40-27-8-5-15-36(20-27)14-4-7-26-11-9-23-6-3-13-34-31(23)35-26/h9-12,18,25,27H,3-8,13-17,19-22H2,1-2H3,(H,34,35)(H,38,39)/t25-,27-/m1/s1
InChIKeySTOXKWXSEZCPRI-XNMGPUDCSA-N
XLogP4.87
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.73
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[3-(2,2-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid with MolForge

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Related Compounds

(3R)-3-(5-cyclopropyl-3-pyridinyl)-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid
CID 165121366
(3R)-3-phenyl-4-[(3R)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-3-yl]oxybutanoic acid
CID 174336770
(2R)-2-[3-(2,2-dimethylmorpholin-4-yl)phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121444
[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl] hypofluorite
CID 165121714
(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
3-phenyl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methoxy]propanoic acid
CID 174204346
(2R)-2-(3-phenylphenyl)-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid
CID 165121316
3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 165121362
(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
(3S)-3-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid
CID 165121519
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2,2-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid?
The IUPAC name of (3S)-3-[3-(2,2-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid (CID 165121646) is (3S)-3-[3-(2,2-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid.
What is the SMILES notation for (3S)-3-[3-(2,2-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid?
The canonical SMILES for (3S)-3-[3-(2,2-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid is CC1(C)CN(c2cc([C@@H](CO[C@@H]3CCCN(CCCc4ccc5c(n4)NCCC5)C3)CC(=O)O)ccc2F)CCO1.
What is the InChIKey of (3S)-3-[3-(2,2-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid?
The InChIKey is STOXKWXSEZCPRI-XNMGPUDCSA-N. The full InChI is InChI=1S/C32H45FN4O4/c1-32(2)22-37(16-17-41-32)29-18-24(10-12-28(29)33)25(19-30(38)39)21-40-27-8-5-15-36(20-27)14-4-7-26-11-9-23-6-3-13-34-31(23)35-26/h9-12,18,25,27H,3-8,13-17,19-22H2,1-2H3,(H,34,35)(H,38,39)/t25-,27-/m1/s1.
What are the key properties of (3S)-3-[3-(2,2-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid?
(3S)-3-[3-(2,2-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid has a molecular weight of 568.73 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(2,2-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid is sourced from PubChem (CID 165121646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).