2-[(2S,5R)-2-(4-acetamidocyclohexyl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide

C22H33N5O3 — CID 164750707

IUPAC2-[(2S,5R)-2-(4-acetamidocyclohexyl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide
SMILESCC(=O)NC1CCC([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cnc(N)c(C)c2)CC1
InChIInChI=1S/C22H33N5O3/c1-13-4-9-19(16-5-7-17(8-6-16)25-15(3)28)27(12-13)22(30)21(29)26-18-10-14(2)20(23)24-11-18/h10-11,13,16-17,19H,4-9,12H2,1-3H3,(H2,23,24)(H,25,28)(H,26,29)/t13-,16?,17?,19+/m1/s1
InChIKeyFVYGSUDKDSYQJK-WGPHAGCXSA-N
MW415.54 g/mol
LogP2.23
Rot. Bonds3

About 2-[(2S,5R)-2-(4-acetamidocyclohexyl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide

2-[(2S,5R)-2-(4-acetamidocyclohexyl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide (PubChem CID 164750707) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[(2S,5R)-2-(4-acetamidocyclohexyl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[(2S,5R)-2-(4-acetamidocyclohexyl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide
PubChem CID164750707
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name2-[(2S,5R)-2-(4-acetamidocyclohexyl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide
SMILESCC(=O)NC1CCC([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cnc(N)c(C)c2)CC1
InChIInChI=1S/C22H33N5O3/c1-13-4-9-19(16-5-7-17(8-6-16)25-15(3)28)27(12-13)22(30)21(29)26-18-10-14(2)20(23)24-11-18/h10-11,13,16-17,19H,4-9,12H2,1-3H3,(H2,23,24)(H,25,28)(H,26,29)/t13-,16?,17?,19+/m1/s1
InChIKeyFVYGSUDKDSYQJK-WGPHAGCXSA-N
XLogP2.23
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-2-(4-acetamidocyclohexyl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide?
The IUPAC name of 2-[(2S,5R)-2-(4-acetamidocyclohexyl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide (CID 164750707) is 2-[(2S,5R)-2-(4-acetamidocyclohexyl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide.
What is the SMILES notation for 2-[(2S,5R)-2-(4-acetamidocyclohexyl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide?
The canonical SMILES for 2-[(2S,5R)-2-(4-acetamidocyclohexyl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide is CC(=O)NC1CCC([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cnc(N)c(C)c2)CC1.
What is the InChIKey of 2-[(2S,5R)-2-(4-acetamidocyclohexyl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide?
The InChIKey is FVYGSUDKDSYQJK-WGPHAGCXSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-13-4-9-19(16-5-7-17(8-6-16)25-15(3)28)27(12-13)22(30)21(29)26-18-10-14(2)20(23)24-11-18/h10-11,13,16-17,19H,4-9,12H2,1-3H3,(H2,23,24)(H,25,28)(H,26,29)/t13-,16?,17?,19+/m1/s1.
What are the key properties of 2-[(2S,5R)-2-(4-acetamidocyclohexyl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide?
2-[(2S,5R)-2-(4-acetamidocyclohexyl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide has a molecular weight of 415.54 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-2-(4-acetamidocyclohexyl)-5-methylpiperidin-1-yl]-N-(6-amino-5-methyl-3-pyridinyl)-2-oxoacetamide is sourced from PubChem (CID 164750707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).