(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

C28H38N4O3 — CID 165121366

IUPAC(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
SMILESO=C(O)C[C@@H](CO[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)c1cncc(C2CC2)c1
InChIInChI=1S/C28H38N4O3/c33-27(34)15-24(23-14-22(16-29-17-23)20-7-8-20)19-35-26-6-3-13-32(18-26)12-2-5-25-10-9-21-4-1-11-30-28(21)31-25/h9-10,14,16-17,20,24,26H,1-8,11-13,15,18-19H2,(H,30,31)(H,33,34)/t24-,26+/m0/s1
InChIKeyOVBVTXNXCBNVBI-AZGAKELHSA-N
MW478.64 g/mol
LogP4.38
Rot. Bonds11

About (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

(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 (PubChem CID 165121366) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165121366
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name(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
SMILESO=C(O)C[C@@H](CO[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)c1cncc(C2CC2)c1
InChIInChI=1S/C28H38N4O3/c33-27(34)15-24(23-14-22(16-29-17-23)20-7-8-20)19-35-26-6-3-13-32(18-26)12-2-5-25-10-9-21-4-1-11-30-28(21)31-25/h9-10,14,16-17,20,24,26H,1-8,11-13,15,18-19H2,(H,30,31)(H,33,34)/t24-,26+/m0/s1
InChIKeyOVBVTXNXCBNVBI-AZGAKELHSA-N
XLogP4.38
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl] hypofluorite
CID 165121714
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
1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-ol
CID 165121371
(2S)-2-phenyl-3-[(3R)-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-3-yl]oxypropanoic acid
CID 165121803
(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
(2R)-2-(quinazolin-4-ylamino)-3-[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]piperidin-3-yl]oxypropanoic acid
CID 165121716
3-[methyl-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]methyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 175526436

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C[C@@H](CO[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)c1cncc(C2CC2)c1.
What is the InChIKey of (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?
The InChIKey is OVBVTXNXCBNVBI-AZGAKELHSA-N. The full InChI is InChI=1S/C28H38N4O3/c33-27(34)15-24(23-14-22(16-29-17-23)20-7-8-20)19-35-26-6-3-13-32(18-26)12-2-5-25-10-9-21-4-1-11-30-28(21)31-25/h9-10,14,16-17,20,24,26H,1-8,11-13,15,18-19H2,(H,30,31)(H,33,34)/t24-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.64 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165121366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).