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5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene

C28H37N3O5 — CID 145130493

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene
SMILESC=CC.C=CCCn1cc(C#C[C@@H](C)O)c2c(C(=O)OCC(C)C)c(C)[nH]c2c1=O.Cc1ccno1
InChIInChI=1S/C21H26N2O4.C4H5NO.C3H6/c1-6-7-10-23-11-16(9-8-14(4)24)18-17(21(26)27-12-13(2)3)15(5)22-19(18)20(23)25;1-4-2-3-5-6-4;1-3-2/h6,11,13-14,22,24H,1,7,10,12H2,2-5H3;2-3H,1H3;3H,1H2,2H3/t14-;;/m1../s1
InChIKeyLICPNLPNNBEBEK-FMOMHUKBSA-N
MW495.62 g/mol
LogP4.93
Rot. Bonds6

About 5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene

5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene (PubChem CID 145130493) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is 5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene.

Molecular Properties

Compound Name5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene
PubChem CID145130493
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene
SMILESC=CC.C=CCCn1cc(C#C[C@@H](C)O)c2c(C(=O)OCC(C)C)c(C)[nH]c2c1=O.Cc1ccno1
InChIInChI=1S/C21H26N2O4.C4H5NO.C3H6/c1-6-7-10-23-11-16(9-8-14(4)24)18-17(21(26)27-12-13(2)3)15(5)22-19(18)20(23)25;1-4-2-3-5-6-4;1-3-2/h6,11,13-14,22,24H,1,7,10,12H2,2-5H3;2-3H,1H3;3H,1H2,2H3/t14-;;/m1../s1
InChIKeyLICPNLPNNBEBEK-FMOMHUKBSA-N
XLogP4.93
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene?
The IUPAC name of 5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene (CID 145130493) is 5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene.
What is the SMILES notation for 5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene?
The canonical SMILES for 5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene is C=CC.C=CCCn1cc(C#C[C@@H](C)O)c2c(C(=O)OCC(C)C)c(C)[nH]c2c1=O.Cc1ccno1.
What is the InChIKey of 5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene?
The InChIKey is LICPNLPNNBEBEK-FMOMHUKBSA-N. The full InChI is InChI=1S/C21H26N2O4.C4H5NO.C3H6/c1-6-7-10-23-11-16(9-8-14(4)24)18-17(21(26)27-12-13(2)3)15(5)22-19(18)20(23)25;1-4-2-3-5-6-4;1-3-2/h6,11,13-14,22,24H,1,7,10,12H2,2-5H3;2-3H,1H3;3H,1H2,2H3/t14-;;/m1../s1.
What are the key properties of 5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene?
5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene has a molecular weight of 495.62 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene is sourced from PubChem (CID 145130493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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