(2S)-2-[2-(6,6-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C31H43N3O4 — CID 146433068

IUPAC(2S)-2-[2-(6,6-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC1(C)CCCC(c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)O1
InChIInChI=1S/C31H43N3O4/c1-31(2)17-7-13-27(38-31)25-11-3-4-12-26(25)28(30(35)36)34-19-16-24(21-34)37-20-6-5-10-23-15-14-22-9-8-18-32-29(22)33-23/h3-4,11-12,14-15,24,27-28H,5-10,13,16-21H2,1-2H3,(H,32,33)(H,35,36)/t24-,27?,28+/m1/s1
InChIKeyIZDKIRNJUIPEPZ-NMZBPYGDSA-N
MW521.70 g/mol
LogP5.70
Rot. Bonds10

About (2S)-2-[2-(6,6-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-[2-(6,6-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146433068) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is (2S)-2-[2-(6,6-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(6,6-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146433068
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Name(2S)-2-[2-(6,6-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC1(C)CCCC(c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)O1
InChIInChI=1S/C31H43N3O4/c1-31(2)17-7-13-27(38-31)25-11-3-4-12-26(25)28(30(35)36)34-19-16-24(21-34)37-20-6-5-10-23-15-14-22-9-8-18-32-29(22)33-23/h3-4,11-12,14-15,24,27-28H,5-10,13,16-21H2,1-2H3,(H,32,33)(H,35,36)/t24-,27?,28+/m1/s1
InChIKeyIZDKIRNJUIPEPZ-NMZBPYGDSA-N
XLogP5.70
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[2-(6,6-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(6,6-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-[2-(6,6-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146433068) is (2S)-2-[2-(6,6-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-[2-(6,6-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-[2-(6,6-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC1(C)CCCC(c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)O1.
What is the InChIKey of (2S)-2-[2-(6,6-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is IZDKIRNJUIPEPZ-NMZBPYGDSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-31(2)17-7-13-27(38-31)25-11-3-4-12-26(25)28(30(35)36)34-19-16-24(21-34)37-20-6-5-10-23-15-14-22-9-8-18-32-29(22)33-23/h3-4,11-12,14-15,24,27-28H,5-10,13,16-21H2,1-2H3,(H,32,33)(H,35,36)/t24-,27?,28+/m1/s1.
What are the key properties of (2S)-2-[2-(6,6-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
(2S)-2-[2-(6,6-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 521.70 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(6,6-dimethyloxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146433068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).