(3S)-3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid

C25H25N5O5 — CID 134498503

IUPAC(3S)-3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)NCCO5)ccc32)cn1
InChIInChI=1S/C25H25N5O5/c1-33-23-7-2-16(14-27-23)21(13-24(31)32)30-20-5-4-19(12-17(20)15-28-30)34-10-8-18-3-6-22-25(29-18)26-9-11-35-22/h2-7,12,14-15,21H,8-11,13H2,1H3,(H,26,29)(H,31,32)/t21-/m0/s1
InChIKeyIRBNGLACBFFCAF-NRFANRHFSA-N
MW475.51 g/mol
LogP3.32
Rot. Bonds9

About (3S)-3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid

(3S)-3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid (PubChem CID 134498503) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is (3S)-3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid
PubChem CID134498503
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Name(3S)-3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)NCCO5)ccc32)cn1
InChIInChI=1S/C25H25N5O5/c1-33-23-7-2-16(14-27-23)21(13-24(31)32)30-20-5-4-19(12-17(20)15-28-30)34-10-8-18-3-6-22-25(29-18)26-9-11-35-22/h2-7,12,14-15,21H,8-11,13H2,1H3,(H,26,29)(H,31,32)/t21-/m0/s1
InChIKeyIRBNGLACBFFCAF-NRFANRHFSA-N
XLogP3.32
TPSA120.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The IUPAC name of (3S)-3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid (CID 134498503) is (3S)-3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid.
What is the SMILES notation for (3S)-3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The canonical SMILES for (3S)-3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid is COc1ccc([C@H](CC(=O)O)n2ncc3cc(OCCc4ccc5c(n4)NCCO5)ccc32)cn1.
What is the InChIKey of (3S)-3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The InChIKey is IRBNGLACBFFCAF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-33-23-7-2-16(14-27-23)21(13-24(31)32)30-20-5-4-19(12-17(20)15-28-30)34-10-8-18-3-6-22-25(29-18)26-9-11-35-22/h2-7,12,14-15,21H,8-11,13H2,1H3,(H,26,29)(H,31,32)/t21-/m0/s1.
What are the key properties of (3S)-3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid?
(3S)-3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid has a molecular weight of 475.51 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]-3-(6-methoxy-3-pyridinyl)propanoic acid is sourced from PubChem (CID 134498503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).