N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(6-amino-3-pyridinyl)-2,5-dimethylpiperidin-1-yl]-2-oxoacetamide

C21H28N6O2 — CID 175637165

IUPACN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(6-amino-3-pyridinyl)-2,5-dimethylpiperidin-1-yl]-2-oxoacetamide
SMILESCCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@]2(C)c2ccc(N)nc2)cnc1N
InChIInChI=1S/C21H28N6O2/c1-4-14-9-16(11-25-18(14)23)26-19(28)20(29)27-12-13(2)7-8-21(27,3)15-5-6-17(22)24-10-15/h5-6,9-11,13H,4,7-8,12H2,1-3H3,(H2,22,24)(H2,23,25)(H,26,28)/t13-,21-/m0/s1
InChIKeyWGQSWGPARPMBDI-ZSEKCTLFSA-N
MW396.50 g/mol
LogP2.32
Rot. Bonds3

About N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(6-amino-3-pyridinyl)-2,5-dimethylpiperidin-1-yl]-2-oxoacetamide

N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(6-amino-3-pyridinyl)-2,5-dimethylpiperidin-1-yl]-2-oxoacetamide (PubChem CID 175637165) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(6-amino-3-pyridinyl)-2,5-dimethylpiperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(6-amino-3-pyridinyl)-2,5-dimethylpiperidin-1-yl]-2-oxoacetamide
PubChem CID175637165
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC NameN-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(6-amino-3-pyridinyl)-2,5-dimethylpiperidin-1-yl]-2-oxoacetamide
SMILESCCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@]2(C)c2ccc(N)nc2)cnc1N
InChIInChI=1S/C21H28N6O2/c1-4-14-9-16(11-25-18(14)23)26-19(28)20(29)27-12-13(2)7-8-21(27,3)15-5-6-17(22)24-10-15/h5-6,9-11,13H,4,7-8,12H2,1-3H3,(H2,22,24)(H2,23,25)(H,26,28)/t13-,21-/m0/s1
InChIKeyWGQSWGPARPMBDI-ZSEKCTLFSA-N
XLogP2.32
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(6-amino-3-pyridinyl)-2,5-dimethylpiperidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(6-amino-3-pyridinyl)-2,5-dimethylpiperidin-1-yl]-2-oxoacetamide (CID 175637165) is N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(6-amino-3-pyridinyl)-2,5-dimethylpiperidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(6-amino-3-pyridinyl)-2,5-dimethylpiperidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(6-amino-3-pyridinyl)-2,5-dimethylpiperidin-1-yl]-2-oxoacetamide is CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@]2(C)c2ccc(N)nc2)cnc1N.
What is the InChIKey of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(6-amino-3-pyridinyl)-2,5-dimethylpiperidin-1-yl]-2-oxoacetamide?
The InChIKey is WGQSWGPARPMBDI-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-4-14-9-16(11-25-18(14)23)26-19(28)20(29)27-12-13(2)7-8-21(27,3)15-5-6-17(22)24-10-15/h5-6,9-11,13H,4,7-8,12H2,1-3H3,(H2,22,24)(H2,23,25)(H,26,28)/t13-,21-/m0/s1.
What are the key properties of N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(6-amino-3-pyridinyl)-2,5-dimethylpiperidin-1-yl]-2-oxoacetamide?
N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(6-amino-3-pyridinyl)-2,5-dimethylpiperidin-1-yl]-2-oxoacetamide has a molecular weight of 396.50 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-2-(6-amino-3-pyridinyl)-2,5-dimethylpiperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 175637165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).