2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide

C23H46N8O2 — CID 166579403

IUPAC2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide
SMILESCC1CCCC([C@H](CO)NC(=O)C2CCNC(NCC3NNC(C4CCNCN4)N3C)C2)C1
InChIInChI=1S/C23H46N8O2/c1-15-4-3-5-16(10-15)19(13-32)28-23(33)17-6-9-25-20(11-17)26-12-21-29-30-22(31(21)2)18-7-8-24-14-27-18/h15-22,24-27,29-30,32H,3-14H2,1-2H3,(H,28,33)/t15?,16?,17?,18?,19-,20?,21?,22?/m0/s1
InChIKeySYRZQYQOPDKBHV-NYHRKMNJSA-N
MW466.68 g/mol
LogP-1.19
Rot. Bonds8

About 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide

2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide (PubChem CID 166579403) has the molecular formula C23H46N8O2 and a molecular weight of 466.68 g/mol. Its IUPAC name is 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide
PubChem CID166579403
Molecular FormulaC23H46N8O2
Molecular Weight466.68 g/mol
Exact Mass466.37
IUPAC Name2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide
SMILESCC1CCCC([C@H](CO)NC(=O)C2CCNC(NCC3NNC(C4CCNCN4)N3C)C2)C1
InChIInChI=1S/C23H46N8O2/c1-15-4-3-5-16(10-15)19(13-32)28-23(33)17-6-9-25-20(11-17)26-12-21-29-30-22(31(21)2)18-7-8-24-14-27-18/h15-22,24-27,29-30,32H,3-14H2,1-2H3,(H,28,33)/t15?,16?,17?,18?,19-,20?,21?,22?/m0/s1
InChIKeySYRZQYQOPDKBHV-NYHRKMNJSA-N
XLogP-1.19
TPSA124.75 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.68
LogP ≤ 5-1.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide with MolForge

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Related Compounds

2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(3R)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]piperidine-4-carboxamide
CID 162366009
N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
CID 166578984
3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
CID 166579360
2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide
CID 176610205
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
CID 166578993
3-[[5-(1,3-diazinan-4-yl)-4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
CID 166579188
N-[(3R)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl]-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]cyclohexane-1-carboxamide
CID 166579033
3-hydroxy-2-[(2-methylpiperidine-4-carbonyl)amino]propanoic acid
CID 106739595
N-[(4R)-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromen-4-yl]-3-[[5-(3-fluoropiperidin-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
CID 166579226
N-[1-[(1R)-3-chlorocyclohexyl]-2-hydroxyethyl]-1-methylpyrazolidine-3-carboxamide
CID 169248405
N-[(1S)-1-cyclohexylethyl]-2-methylpiperidine-4-carboxamide
CID 106740421
(2S,4S)-N-hexan-3-yl-2-methylpiperidine-4-carboxamide
CID 120627601

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide (CID 166579403) is 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide is CC1CCCC([C@H](CO)NC(=O)C2CCNC(NCC3NNC(C4CCNCN4)N3C)C2)C1.
What is the InChIKey of 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide?
The InChIKey is SYRZQYQOPDKBHV-NYHRKMNJSA-N. The full InChI is InChI=1S/C23H46N8O2/c1-15-4-3-5-16(10-15)19(13-32)28-23(33)17-6-9-25-20(11-17)26-12-21-29-30-22(31(21)2)18-7-8-24-14-27-18/h15-22,24-27,29-30,32H,3-14H2,1-2H3,(H,28,33)/t15?,16?,17?,18?,19-,20?,21?,22?/m0/s1.
What are the key properties of 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide?
2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide has a molecular weight of 466.68 g/mol, XLogP of -1.19, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]-N-[(1R)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 166579403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).