2-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C20H28N4O4 — CID 175909430

IUPAC2-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@@H]1CC[C@@H]([C@H]2CCC[C@H](O)C2)N(C(=O)C(=O)Nc2ncccc2C(N)=O)C1
InChIInChI=1S/C20H28N4O4/c1-12-7-8-16(13-4-2-5-14(25)10-13)24(11-12)20(28)19(27)23-18-15(17(21)26)6-3-9-22-18/h3,6,9,12-14,16,25H,2,4-5,7-8,10-11H2,1H3,(H2,21,26)(H,22,23,27)/t12-,13+,14+,16+/m1/s1
InChIKeyCXVHRIVFRASRMS-HOSILWTGSA-N
MW388.47 g/mol
LogP1.30
Rot. Bonds3

About 2-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

2-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 175909430) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID175909430
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name2-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@@H]1CC[C@@H]([C@H]2CCC[C@H](O)C2)N(C(=O)C(=O)Nc2ncccc2C(N)=O)C1
InChIInChI=1S/C20H28N4O4/c1-12-7-8-16(13-4-2-5-14(25)10-13)24(11-12)20(28)19(27)23-18-15(17(21)26)6-3-9-22-18/h3,6,9,12-14,16,25H,2,4-5,7-8,10-11H2,1H3,(H2,21,26)(H,22,23,27)/t12-,13+,14+,16+/m1/s1
InChIKeyCXVHRIVFRASRMS-HOSILWTGSA-N
XLogP1.30
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.30
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-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 175909430) is 2-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is C[C@@H]1CC[C@@H]([C@H]2CCC[C@H](O)C2)N(C(=O)C(=O)Nc2ncccc2C(N)=O)C1.
What is the InChIKey of 2-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is CXVHRIVFRASRMS-HOSILWTGSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-12-7-8-16(13-4-2-5-14(25)10-13)24(11-12)20(28)19(27)23-18-15(17(21)26)6-3-9-22-18/h3,6,9,12-14,16,25H,2,4-5,7-8,10-11H2,1H3,(H2,21,26)(H,22,23,27)/t12-,13+,14+,16+/m1/s1.
What are the key properties of 2-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
2-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 175909430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).