2-[[6-[2-(2-cyclopropylethyl)-6-hydroxyphenyl]-2-methyl-4-piperidin-3-yl-3-pyridinyl]methyl]-3-oxobutanamide;ethane

C29H41N3O3 — CID 142128789

IUPAC2-[[6-[2-(2-cyclopropylethyl)-6-hydroxyphenyl]-2-methyl-4-piperidin-3-yl-3-pyridinyl]methyl]-3-oxobutanamide;ethane
SMILESCC.CC(=O)C(Cc1c(C2CCCNC2)cc(-c2c(O)cccc2CCC2CC2)nc1C)C(N)=O
InChIInChI=1S/C27H35N3O3.C2H6/c1-16-21(13-22(17(2)31)27(28)33)23(20-6-4-12-29-15-20)14-24(30-16)26-19(5-3-7-25(26)32)11-10-18-8-9-18;1-2/h3,5,7,14,18,20,22,29,32H,4,6,8-13,15H2,1-2H3,(H2,28,33);1-2H3
InChIKeyAUSYXJCNWYVIEC-UHFFFAOYSA-N
MW479.67 g/mol
LogP4.83
Rot. Bonds9

About 2-[[6-[2-(2-cyclopropylethyl)-6-hydroxyphenyl]-2-methyl-4-piperidin-3-yl-3-pyridinyl]methyl]-3-oxobutanamide;ethane

2-[[6-[2-(2-cyclopropylethyl)-6-hydroxyphenyl]-2-methyl-4-piperidin-3-yl-3-pyridinyl]methyl]-3-oxobutanamide;ethane (PubChem CID 142128789) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is 2-[[6-[2-(2-cyclopropylethyl)-6-hydroxyphenyl]-2-methyl-4-piperidin-3-yl-3-pyridinyl]methyl]-3-oxobutanamide;ethane.

Molecular Properties

Compound Name2-[[6-[2-(2-cyclopropylethyl)-6-hydroxyphenyl]-2-methyl-4-piperidin-3-yl-3-pyridinyl]methyl]-3-oxobutanamide;ethane
PubChem CID142128789
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name2-[[6-[2-(2-cyclopropylethyl)-6-hydroxyphenyl]-2-methyl-4-piperidin-3-yl-3-pyridinyl]methyl]-3-oxobutanamide;ethane
SMILESCC.CC(=O)C(Cc1c(C2CCCNC2)cc(-c2c(O)cccc2CCC2CC2)nc1C)C(N)=O
InChIInChI=1S/C27H35N3O3.C2H6/c1-16-21(13-22(17(2)31)27(28)33)23(20-6-4-12-29-15-20)14-24(30-16)26-19(5-3-7-25(26)32)11-10-18-8-9-18;1-2/h3,5,7,14,18,20,22,29,32H,4,6,8-13,15H2,1-2H3,(H2,28,33);1-2H3
InChIKeyAUSYXJCNWYVIEC-UHFFFAOYSA-N
XLogP4.83
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[6-amino-5-(hydroxymethyl)-4-piperidin-3-yl-2-pyridinyl]-3-(2,2-dimethylpropoxy)phenol
CID 135453352
7-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-2-oxo-5-piperidin-3-yl-3,4-dihydro-1H-1,8-naphthyridine-3-carboxamide
CID 135453449
7-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-5-piperidin-3-yl-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one;ethane
CID 142804159
2-amino-6-[[2-(cyclopropylmethoxy)-6-hydroxyphenyl]methyl]-4-piperidin-3-ylpyridine-3-carboxamide
CID 91403098
4-amino-2-[2-hydroxy-6-(3-methylbutyl)phenyl]-6-piperidin-3-ylpyrimidine-5-carbonitrile
CID 135399698
2-(cyclopropylmethyl)-4-methyl-5-piperidin-3-ylbenzamide;ethene
CID 177155554
3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol
CID 136634040
2-[6-amino-5-(hydroxymethyl)-4-piperidin-3-yl-2-pyridinyl]-3-phenylmethoxyphenol;methane
CID 157188587
2,6-dimethyl-3-piperidin-3-ylpyridine
CID 82603619
N-cyclohexyl-7-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-2-oxo-5-piperidin-3-yl-1,4-dihydropyrido[2,3-d]pyrimidine-3-carboxamide
CID 135469661
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-(cyclopropylmethoxy)phenol
CID 135481185
2-amino-6-(2-hydroxy-6-phenylmethoxyphenyl)-4-piperidin-3-ylpyridine-3-carbaldehyde;hydrochloride
CID 135550596

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(2-cyclopropylethyl)-6-hydroxyphenyl]-2-methyl-4-piperidin-3-yl-3-pyridinyl]methyl]-3-oxobutanamide;ethane?
The IUPAC name of 2-[[6-[2-(2-cyclopropylethyl)-6-hydroxyphenyl]-2-methyl-4-piperidin-3-yl-3-pyridinyl]methyl]-3-oxobutanamide;ethane (CID 142128789) is 2-[[6-[2-(2-cyclopropylethyl)-6-hydroxyphenyl]-2-methyl-4-piperidin-3-yl-3-pyridinyl]methyl]-3-oxobutanamide;ethane.
What is the SMILES notation for 2-[[6-[2-(2-cyclopropylethyl)-6-hydroxyphenyl]-2-methyl-4-piperidin-3-yl-3-pyridinyl]methyl]-3-oxobutanamide;ethane?
The canonical SMILES for 2-[[6-[2-(2-cyclopropylethyl)-6-hydroxyphenyl]-2-methyl-4-piperidin-3-yl-3-pyridinyl]methyl]-3-oxobutanamide;ethane is CC.CC(=O)C(Cc1c(C2CCCNC2)cc(-c2c(O)cccc2CCC2CC2)nc1C)C(N)=O.
What is the InChIKey of 2-[[6-[2-(2-cyclopropylethyl)-6-hydroxyphenyl]-2-methyl-4-piperidin-3-yl-3-pyridinyl]methyl]-3-oxobutanamide;ethane?
The InChIKey is AUSYXJCNWYVIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3.C2H6/c1-16-21(13-22(17(2)31)27(28)33)23(20-6-4-12-29-15-20)14-24(30-16)26-19(5-3-7-25(26)32)11-10-18-8-9-18;1-2/h3,5,7,14,18,20,22,29,32H,4,6,8-13,15H2,1-2H3,(H2,28,33);1-2H3.
What are the key properties of 2-[[6-[2-(2-cyclopropylethyl)-6-hydroxyphenyl]-2-methyl-4-piperidin-3-yl-3-pyridinyl]methyl]-3-oxobutanamide;ethane?
2-[[6-[2-(2-cyclopropylethyl)-6-hydroxyphenyl]-2-methyl-4-piperidin-3-yl-3-pyridinyl]methyl]-3-oxobutanamide;ethane has a molecular weight of 479.67 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-(2-cyclopropylethyl)-6-hydroxyphenyl]-2-methyl-4-piperidin-3-yl-3-pyridinyl]methyl]-3-oxobutanamide;ethane is sourced from PubChem (CID 142128789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).