(3S)-4-oxo-3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid

C25H31N3O3 — CID 162659729

IUPAC(3S)-4-oxo-3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
SMILESO=C(O)C[C@H](C(=O)N1CCCC(CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIInChI=1S/C25H31N3O3/c29-23(30)16-22(19-7-2-1-3-8-19)25(31)28-15-5-6-18(17-28)10-12-21-13-11-20-9-4-14-26-24(20)27-21/h1-3,7-8,11,13,18,22H,4-6,9-10,12,14-17H2,(H,26,27)(H,29,30)/t18?,22-/m0/s1
InChIKeyYRBHDRXOHRYTHS-YSYXNDDBSA-N
MW421.54 g/mol
LogP3.87
Rot. Bonds7

About (3S)-4-oxo-3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid

(3S)-4-oxo-3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid (PubChem CID 162659729) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3S)-4-oxo-3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
PubChem CID162659729
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(3S)-4-oxo-3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
SMILESO=C(O)C[C@H](C(=O)N1CCCC(CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
InChIInChI=1S/C25H31N3O3/c29-23(30)16-22(19-7-2-1-3-8-19)25(31)28-15-5-6-18(17-28)10-12-21-13-11-20-9-4-14-26-24(20)27-21/h1-3,7-8,11,13,18,22H,4-6,9-10,12,14-17H2,(H,26,27)(H,29,30)/t18?,22-/m0/s1
InChIKeyYRBHDRXOHRYTHS-YSYXNDDBSA-N
XLogP3.87
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The IUPAC name of (3S)-4-oxo-3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid (CID 162659729) is (3S)-4-oxo-3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The canonical SMILES for (3S)-4-oxo-3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid is O=C(O)C[C@H](C(=O)N1CCCC(CCc2ccc3c(n2)NCCC3)C1)c1ccccc1.
What is the InChIKey of (3S)-4-oxo-3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
The InChIKey is YRBHDRXOHRYTHS-YSYXNDDBSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-23(30)16-22(19-7-2-1-3-8-19)25(31)28-15-5-6-18(17-28)10-12-21-13-11-20-9-4-14-26-24(20)27-21/h1-3,7-8,11,13,18,22H,4-6,9-10,12,14-17H2,(H,26,27)(H,29,30)/t18?,22-/m0/s1.
What are the key properties of (3S)-4-oxo-3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid?
(3S)-4-oxo-3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid has a molecular weight of 421.54 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 162659729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).