(3R)-3-[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid

C29H30N6O4 — CID 134498294

IUPAC(3R)-3-[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESO=C(O)C[C@H](c1cncc(N2CCCC2=O)c1)n1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C29H30N6O4/c36-27-4-2-11-34(27)23-13-20(16-30-18-23)26(15-28(37)38)35-25-8-7-24(14-21(25)17-32-35)39-12-9-22-6-5-19-3-1-10-31-29(19)33-22/h5-8,13-14,16-18,26H,1-4,9-12,15H2,(H,31,33)(H,37,38)/t26-/m1/s1
InChIKeyTXGWYHIXFKKFCJ-AREMUKBSSA-N
MW526.60 g/mol
LogP4.00
Rot. Bonds9

About (3R)-3-[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid

(3R)-3-[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (PubChem CID 134498294) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is (3R)-3-[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
PubChem CID134498294
Molecular FormulaC29H30N6O4
Molecular Weight526.60 g/mol
Exact Mass526.23
IUPAC Name(3R)-3-[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
SMILESO=C(O)C[C@H](c1cncc(N2CCCC2=O)c1)n1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21
InChIInChI=1S/C29H30N6O4/c36-27-4-2-11-34(27)23-13-20(16-30-18-23)26(15-28(37)38)35-25-8-7-24(14-21(25)17-32-35)39-12-9-22-6-5-19-3-1-10-31-29(19)33-22/h5-8,13-14,16-18,26H,1-4,9-12,15H2,(H,31,33)(H,37,38)/t26-/m1/s1
InChIKeyTXGWYHIXFKKFCJ-AREMUKBSSA-N
XLogP4.00
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The IUPAC name of (3R)-3-[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid (CID 134498294) is (3R)-3-[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid.
What is the SMILES notation for (3R)-3-[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The canonical SMILES for (3R)-3-[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is O=C(O)C[C@H](c1cncc(N2CCCC2=O)c1)n1ncc2cc(OCCc3ccc4c(n3)NCCC4)ccc21.
What is the InChIKey of (3R)-3-[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
The InChIKey is TXGWYHIXFKKFCJ-AREMUKBSSA-N. The full InChI is InChI=1S/C29H30N6O4/c36-27-4-2-11-34(27)23-13-20(16-30-18-23)26(15-28(37)38)35-25-8-7-24(14-21(25)17-32-35)39-12-9-22-6-5-19-3-1-10-31-29(19)33-22/h5-8,13-14,16-18,26H,1-4,9-12,15H2,(H,31,33)(H,37,38)/t26-/m1/s1.
What are the key properties of (3R)-3-[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid?
(3R)-3-[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid has a molecular weight of 526.60 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 134498294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).