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

C25H27N5O5 — CID 142348418

IUPAC3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-2-methanimidoylanilino]-3-(6-methoxy-3-pyridinyl)propanoic acid
SMILES[H]/N=C/c1cc(OCCc2ccc3c(n2)NCCO3)ccc1NC(CC(=O)O)c1ccc(OC)nc1
InChIInChI=1S/C25H27N5O5/c1-33-23-7-2-16(15-28-23)21(13-24(31)32)30-20-5-4-19(12-17(20)14-26)34-10-8-18-3-6-22-25(29-18)27-9-11-35-22/h2-7,12,14-15,21,26,30H,8-11,13H2,1H3,(H,27,29)(H,31,32)/b26-14+
InChIKeyZFGGSXXLMXVKAV-VULFUBBASA-N
MW477.52 g/mol
LogP3.54
Rot. Bonds11

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

3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-2-methanimidoylanilino]-3-(6-methoxy-3-pyridinyl)propanoic acid (PubChem CID 142348418) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-2-methanimidoylanilino]-3-(6-methoxy-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-2-methanimidoylanilino]-3-(6-methoxy-3-pyridinyl)propanoic acid
PubChem CID142348418
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-2-methanimidoylanilino]-3-(6-methoxy-3-pyridinyl)propanoic acid
SMILES[H]/N=C/c1cc(OCCc2ccc3c(n2)NCCO3)ccc1NC(CC(=O)O)c1ccc(OC)nc1
InChIInChI=1S/C25H27N5O5/c1-33-23-7-2-16(15-28-23)21(13-24(31)32)30-20-5-4-19(12-17(20)14-26)34-10-8-18-3-6-22-25(29-18)27-9-11-35-22/h2-7,12,14-15,21,26,30H,8-11,13H2,1H3,(H,27,29)(H,31,32)/b26-14+
InChIKeyZFGGSXXLMXVKAV-VULFUBBASA-N
XLogP3.54
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid
CID 10118036
3-[5-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]indazol-1-yl]propanoic acid;ethane;2-methoxypyridine
CID 142348405
(3S)-3-(6-methoxy-3-pyridinyl)-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-1-carbonyl]amino]propanoic acid
CID 134500412
(3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134500045
[2-carboxy-1-(6-methoxy-3-pyridinyl)ethyl]-[3-imino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-1-enyl]azanium
CID 152844416
3-(6-methoxy-3-pyridinyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 10072507
(3S)-3-(6-methoxy-3-pyridinyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indazol-1-yl]propanoic acid
CID 175555055
(2S)-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]-2-[(2-ethyl-4-fluorobenzoyl)amino]propanoic acid
CID 69243140
3-(4-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 118721325
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
CID 70694228
3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
CID 56974346
(3S)-3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-methoxy-3-pyridinyl)propanoic acid
CID 160984281

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-2-methanimidoylanilino]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The IUPAC name of 3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-2-methanimidoylanilino]-3-(6-methoxy-3-pyridinyl)propanoic acid (CID 142348418) is 3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-2-methanimidoylanilino]-3-(6-methoxy-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-2-methanimidoylanilino]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-2-methanimidoylanilino]-3-(6-methoxy-3-pyridinyl)propanoic acid is [H]/N=C/c1cc(OCCc2ccc3c(n2)NCCO3)ccc1NC(CC(=O)O)c1ccc(OC)nc1.
What is the InChIKey of 3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-2-methanimidoylanilino]-3-(6-methoxy-3-pyridinyl)propanoic acid?
The InChIKey is ZFGGSXXLMXVKAV-VULFUBBASA-N. The full InChI is InChI=1S/C25H27N5O5/c1-33-23-7-2-16(15-28-23)21(13-24(31)32)30-20-5-4-19(12-17(20)14-26)34-10-8-18-3-6-22-25(29-18)27-9-11-35-22/h2-7,12,14-15,21,26,30H,8-11,13H2,1H3,(H,27,29)(H,31,32)/b26-14+.
What are the key properties of 3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-2-methanimidoylanilino]-3-(6-methoxy-3-pyridinyl)propanoic acid?
3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-2-methanimidoylanilino]-3-(6-methoxy-3-pyridinyl)propanoic acid has a molecular weight of 477.52 g/mol, XLogP of 3.54, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-2-methanimidoylanilino]-3-(6-methoxy-3-pyridinyl)propanoic acid is sourced from PubChem (CID 142348418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).