methyl 3-[4-[8-(hydroxymethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]phenyl]propanoate

C18H24N2O4 — CID 162042790

IUPACmethyl 3-[4-[8-(hydroxymethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2CC3C(CO)CCCN3C2=O)cc1
InChIInChI=1S/C18H24N2O4/c1-24-17(22)9-6-13-4-7-15(8-5-13)20-11-16-14(12-21)3-2-10-19(16)18(20)23/h4-5,7-8,14,16,21H,2-3,6,9-12H2,1H3
InChIKeyWWPWNZJNFLOKMK-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.81
Rot. Bonds5

About methyl 3-[4-[8-(hydroxymethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]phenyl]propanoate

methyl 3-[4-[8-(hydroxymethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]phenyl]propanoate (PubChem CID 162042790) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 3-[4-[8-(hydroxymethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[8-(hydroxymethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]phenyl]propanoate
PubChem CID162042790
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namemethyl 3-[4-[8-(hydroxymethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2CC3C(CO)CCCN3C2=O)cc1
InChIInChI=1S/C18H24N2O4/c1-24-17(22)9-6-13-4-7-15(8-5-13)20-11-16-14(12-21)3-2-10-19(16)18(20)23/h4-5,7-8,14,16,21H,2-3,6,9-12H2,1H3
InChIKeyWWPWNZJNFLOKMK-UHFFFAOYSA-N
XLogP1.81
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-[2-[3-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-2-oxoimidazolidin-1-yl]ethyl]piperidine-1-carboxylate
CID 70074239
Methyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-1-yl]cyclohexane-1-carboxylate
CID 88136064
Ethyl 4-[2-oxo-3-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]imidazolidin-1-yl]cyclohexane-1-carboxylate
CID 88136268
3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid
CID 154967223
tert-butyl (8aR)-2-[2-fluoro-4-(4-methoxy-4-oxobutyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 154967224
tert-butyl (8aR)-2-[2-fluoro-4-(3-methoxy-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 154967225
3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid
CID 154967245
3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]propanoic acid
CID 154967257
methyl 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetate;2,2,2-trifluoroacetic acid
CID 155089767
3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
CID 155089769
(2,2,2-trifluoroacetyl) 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoate
CID 155089770
3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]butanoic acid;2,2,2-trifluoroacetic acid
CID 155089798

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[8-(hydroxymethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[8-(hydroxymethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]phenyl]propanoate (CID 162042790) is methyl 3-[4-[8-(hydroxymethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[8-(hydroxymethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[8-(hydroxymethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]phenyl]propanoate is COC(=O)CCc1ccc(N2CC3C(CO)CCCN3C2=O)cc1.
What is the InChIKey of methyl 3-[4-[8-(hydroxymethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]phenyl]propanoate?
The InChIKey is WWPWNZJNFLOKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-24-17(22)9-6-13-4-7-15(8-5-13)20-11-16-14(12-21)3-2-10-19(16)18(20)23/h4-5,7-8,14,16,21H,2-3,6,9-12H2,1H3.
What are the key properties of methyl 3-[4-[8-(hydroxymethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]phenyl]propanoate?
methyl 3-[4-[8-(hydroxymethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]phenyl]propanoate has a molecular weight of 332.40 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[8-(hydroxymethyl)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-2-yl]phenyl]propanoate is sourced from PubChem (CID 162042790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).