methyl (2S)-2-[4-(4-but-3-enyl-4-methylpiperidin-1-yl)-2-[hydroxy(methoxy)methyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-hydroxyacetate

C23H33N3O5 — CID 126627453

IUPACmethyl (2S)-2-[4-(4-but-3-enyl-4-methylpiperidin-1-yl)-2-[hydroxy(methoxy)methyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-hydroxyacetate
SMILESC=CCCC1(C)CCN(c2c([C@H](O)C(=O)OC)c(C)cn3nc(C(O)OC)cc23)CC1
InChIInChI=1S/C23H33N3O5/c1-6-7-8-23(3)9-11-25(12-10-23)19-17-13-16(21(28)30-4)24-26(17)14-15(2)18(19)20(27)22(29)31-5/h6,13-14,20-21,27-28H,1,7-12H2,2-5H3/t20-,21?/m0/s1
InChIKeyHXISNLUVEWUCCA-BGERDNNASA-N
MW431.53 g/mol
LogP3.06
Rot. Bonds8

About methyl (2S)-2-[4-(4-but-3-enyl-4-methylpiperidin-1-yl)-2-[hydroxy(methoxy)methyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-hydroxyacetate

methyl (2S)-2-[4-(4-but-3-enyl-4-methylpiperidin-1-yl)-2-[hydroxy(methoxy)methyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-hydroxyacetate (PubChem CID 126627453) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is methyl (2S)-2-[4-(4-but-3-enyl-4-methylpiperidin-1-yl)-2-[hydroxy(methoxy)methyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(4-but-3-enyl-4-methylpiperidin-1-yl)-2-[hydroxy(methoxy)methyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-hydroxyacetate
PubChem CID126627453
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Namemethyl (2S)-2-[4-(4-but-3-enyl-4-methylpiperidin-1-yl)-2-[hydroxy(methoxy)methyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-hydroxyacetate
SMILESC=CCCC1(C)CCN(c2c([C@H](O)C(=O)OC)c(C)cn3nc(C(O)OC)cc23)CC1
InChIInChI=1S/C23H33N3O5/c1-6-7-8-23(3)9-11-25(12-10-23)19-17-13-16(21(28)30-4)24-26(17)14-15(2)18(19)20(27)22(29)31-5/h6,13-14,20-21,27-28H,1,7-12H2,2-5H3/t20-,21?/m0/s1
InChIKeyHXISNLUVEWUCCA-BGERDNNASA-N
XLogP3.06
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-(1-hydroxy-2-methoxy-2-oxoethyl)-7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 118326393
methyl 2-[2-[[2-hydroxy-3-(2-prop-2-enoxyphenyl)propyl]carbamoyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]acetate
CID 126627486
methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-hydroxyacetate
CID 118308883
2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118678132
methyl 3-[3-[7-(4-but-3-enyl-4-methylpiperidin-1-yl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-4-hydroxybenzoate
CID 140764354
2-[6-methyl-2-[3-[5-methyl-2-(2-methylbut-3-enoxy)phenyl]phenyl]-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118678149
methyl 2-[2-acetyl-5-[4-(ethenoxymethyl)-4-methylpiperidin-1-yl]-7-methylimidazo[1,2-a]pyridin-6-yl]-2-oxoacetate
CID 118642557
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86301838
methyl 2-[2-[3-(2-but-3-enyl-4,5-dimethylimidazol-1-yl)phenyl]-7-(4-but-3-enyl-4-methylpiperidin-1-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 123760740
propan-2-yl (2S)-2-[5-bromo-2-ethenyl-4-[4-methyl-4-[(3-methylcyclobutyl)methyl]piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 135216404
methyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate
CID 154703213
3-but-3-enyl-1-tert-butyl-3-methylpyrrolidine
CID 175530894

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(4-but-3-enyl-4-methylpiperidin-1-yl)-2-[hydroxy(methoxy)methyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-[4-(4-but-3-enyl-4-methylpiperidin-1-yl)-2-[hydroxy(methoxy)methyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-hydroxyacetate (CID 126627453) is methyl (2S)-2-[4-(4-but-3-enyl-4-methylpiperidin-1-yl)-2-[hydroxy(methoxy)methyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-[4-(4-but-3-enyl-4-methylpiperidin-1-yl)-2-[hydroxy(methoxy)methyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-[4-(4-but-3-enyl-4-methylpiperidin-1-yl)-2-[hydroxy(methoxy)methyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-hydroxyacetate is C=CCCC1(C)CCN(c2c([C@H](O)C(=O)OC)c(C)cn3nc(C(O)OC)cc23)CC1.
What is the InChIKey of methyl (2S)-2-[4-(4-but-3-enyl-4-methylpiperidin-1-yl)-2-[hydroxy(methoxy)methyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-hydroxyacetate?
The InChIKey is HXISNLUVEWUCCA-BGERDNNASA-N. The full InChI is InChI=1S/C23H33N3O5/c1-6-7-8-23(3)9-11-25(12-10-23)19-17-13-16(21(28)30-4)24-26(17)14-15(2)18(19)20(27)22(29)31-5/h6,13-14,20-21,27-28H,1,7-12H2,2-5H3/t20-,21?/m0/s1.
What are the key properties of methyl (2S)-2-[4-(4-but-3-enyl-4-methylpiperidin-1-yl)-2-[hydroxy(methoxy)methyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-hydroxyacetate?
methyl (2S)-2-[4-(4-but-3-enyl-4-methylpiperidin-1-yl)-2-[hydroxy(methoxy)methyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-hydroxyacetate has a molecular weight of 431.53 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(4-but-3-enyl-4-methylpiperidin-1-yl)-2-[hydroxy(methoxy)methyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]-2-hydroxyacetate is sourced from PubChem (CID 126627453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).