(3S)-3-[3-(oxan-4-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C29H39N3O4 — CID 130454024

IUPAC(3S)-3-[3-(oxan-4-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C29H39N3O4/c33-28(34)18-24(23-3-1-5-27(17-23)36-26-11-15-35-16-12-26)20-32-14-10-21(19-32)6-8-25-9-7-22-4-2-13-30-29(22)31-25/h1,3,5,7,9,17,21,24,26H,2,4,6,8,10-16,18-20H2,(H,30,31)(H,33,34)/t21-,24-/m1/s1
InChIKeySRAAZWOKIPPIDS-ZJSXRUAMSA-N
MW493.65 g/mol
LogP4.51
Rot. Bonds10

About (3S)-3-[3-(oxan-4-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(3S)-3-[3-(oxan-4-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 130454024) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is (3S)-3-[3-(oxan-4-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(oxan-4-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID130454024
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name(3S)-3-[3-(oxan-4-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C29H39N3O4/c33-28(34)18-24(23-3-1-5-27(17-23)36-26-11-15-35-16-12-26)20-32-14-10-21(19-32)6-8-25-9-7-22-4-2-13-30-29(22)31-25/h1,3,5,7,9,17,21,24,26H,2,4,6,8,10-16,18-20H2,(H,30,31)(H,33,34)/t21-,24-/m1/s1
InChIKeySRAAZWOKIPPIDS-ZJSXRUAMSA-N
XLogP4.51
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(oxan-4-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (3S)-3-[3-(oxan-4-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 130454024) is (3S)-3-[3-(oxan-4-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[3-(oxan-4-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (3S)-3-[3-(oxan-4-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1.
What is the InChIKey of (3S)-3-[3-(oxan-4-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is SRAAZWOKIPPIDS-ZJSXRUAMSA-N. The full InChI is InChI=1S/C29H39N3O4/c33-28(34)18-24(23-3-1-5-27(17-23)36-26-11-15-35-16-12-26)20-32-14-10-21(19-32)6-8-25-9-7-22-4-2-13-30-29(22)31-25/h1,3,5,7,9,17,21,24,26H,2,4,6,8,10-16,18-20H2,(H,30,31)(H,33,34)/t21-,24-/m1/s1.
What are the key properties of (3S)-3-[3-(oxan-4-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(3S)-3-[3-(oxan-4-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 493.65 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(oxan-4-yloxy)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 130454024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).