(3S)-3-[4-[(4-aminocyclohexyl)oxymethyl]triazol-1-yl]-4,4-dimethylpentan-2-one;(2S,4S)-4-hydroxy-N,2-dimethylhexanamide;methane

C25H49N5O4 — CID 163387017

IUPAC(3S)-3-[4-[(4-aminocyclohexyl)oxymethyl]triazol-1-yl]-4,4-dimethylpentan-2-one;(2S,4S)-4-hydroxy-N,2-dimethylhexanamide;methane
SMILESC.CC(=O)[C@@H](n1cc(COC2CCC(N)CC2)nn1)C(C)(C)C.CC[C@H](O)C[C@H](C)C(=O)NC
InChIInChI=1S/C16H28N4O2.C8H17NO2.CH4/c1-11(21)15(16(2,3)4)20-9-13(18-19-20)10-22-14-7-5-12(17)6-8-14;1-4-7(10)5-6(2)8(11)9-3;/h9,12,14-15H,5-8,10,17H2,1-4H3;6-7,10H,4-5H2,1-3H3,(H,9,11);1H4/t12?,14?,15-;6-,7-;/m10./s1
InChIKeyQOTAOOOVJQPFDY-ILRSWDGESA-N
MW483.70 g/mol
LogP3.41
Rot. Bonds9

About (3S)-3-[4-[(4-aminocyclohexyl)oxymethyl]triazol-1-yl]-4,4-dimethylpentan-2-one;(2S,4S)-4-hydroxy-N,2-dimethylhexanamide;methane

(3S)-3-[4-[(4-aminocyclohexyl)oxymethyl]triazol-1-yl]-4,4-dimethylpentan-2-one;(2S,4S)-4-hydroxy-N,2-dimethylhexanamide;methane (PubChem CID 163387017) has the molecular formula C25H49N5O4 and a molecular weight of 483.70 g/mol. Its IUPAC name is (3S)-3-[4-[(4-aminocyclohexyl)oxymethyl]triazol-1-yl]-4,4-dimethylpentan-2-one;(2S,4S)-4-hydroxy-N,2-dimethylhexanamide;methane.

Molecular Properties

Compound Name(3S)-3-[4-[(4-aminocyclohexyl)oxymethyl]triazol-1-yl]-4,4-dimethylpentan-2-one;(2S,4S)-4-hydroxy-N,2-dimethylhexanamide;methane
PubChem CID163387017
Molecular FormulaC25H49N5O4
Molecular Weight483.70 g/mol
Exact Mass483.38
IUPAC Name(3S)-3-[4-[(4-aminocyclohexyl)oxymethyl]triazol-1-yl]-4,4-dimethylpentan-2-one;(2S,4S)-4-hydroxy-N,2-dimethylhexanamide;methane
SMILESC.CC(=O)[C@@H](n1cc(COC2CCC(N)CC2)nn1)C(C)(C)C.CC[C@H](O)C[C@H](C)C(=O)NC
InChIInChI=1S/C16H28N4O2.C8H17NO2.CH4/c1-11(21)15(16(2,3)4)20-9-13(18-19-20)10-22-14-7-5-12(17)6-8-14;1-4-7(10)5-6(2)8(11)9-3;/h9,12,14-15H,5-8,10,17H2,1-4H3;6-7,10H,4-5H2,1-3H3,(H,9,11);1H4/t12?,14?,15-;6-,7-;/m10./s1
InChIKeyQOTAOOOVJQPFDY-ILRSWDGESA-N
XLogP3.41
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.70
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[4-[(4-aminocyclohexyl)oxymethyl]triazol-1-yl]-4,4-dimethylpentan-2-one;(2S,4S)-4-hydroxy-N,2-dimethylhexanamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(4-aminocyclohexyl)oxymethyl]triazol-1-yl]-4,4-dimethylpentan-2-one;(2S,4S)-4-hydroxy-N,2-dimethylhexanamide;methane?
The IUPAC name of (3S)-3-[4-[(4-aminocyclohexyl)oxymethyl]triazol-1-yl]-4,4-dimethylpentan-2-one;(2S,4S)-4-hydroxy-N,2-dimethylhexanamide;methane (CID 163387017) is (3S)-3-[4-[(4-aminocyclohexyl)oxymethyl]triazol-1-yl]-4,4-dimethylpentan-2-one;(2S,4S)-4-hydroxy-N,2-dimethylhexanamide;methane.
What is the SMILES notation for (3S)-3-[4-[(4-aminocyclohexyl)oxymethyl]triazol-1-yl]-4,4-dimethylpentan-2-one;(2S,4S)-4-hydroxy-N,2-dimethylhexanamide;methane?
The canonical SMILES for (3S)-3-[4-[(4-aminocyclohexyl)oxymethyl]triazol-1-yl]-4,4-dimethylpentan-2-one;(2S,4S)-4-hydroxy-N,2-dimethylhexanamide;methane is C.CC(=O)[C@@H](n1cc(COC2CCC(N)CC2)nn1)C(C)(C)C.CC[C@H](O)C[C@H](C)C(=O)NC.
What is the InChIKey of (3S)-3-[4-[(4-aminocyclohexyl)oxymethyl]triazol-1-yl]-4,4-dimethylpentan-2-one;(2S,4S)-4-hydroxy-N,2-dimethylhexanamide;methane?
The InChIKey is QOTAOOOVJQPFDY-ILRSWDGESA-N. The full InChI is InChI=1S/C16H28N4O2.C8H17NO2.CH4/c1-11(21)15(16(2,3)4)20-9-13(18-19-20)10-22-14-7-5-12(17)6-8-14;1-4-7(10)5-6(2)8(11)9-3;/h9,12,14-15H,5-8,10,17H2,1-4H3;6-7,10H,4-5H2,1-3H3,(H,9,11);1H4/t12?,14?,15-;6-,7-;/m10./s1.
What are the key properties of (3S)-3-[4-[(4-aminocyclohexyl)oxymethyl]triazol-1-yl]-4,4-dimethylpentan-2-one;(2S,4S)-4-hydroxy-N,2-dimethylhexanamide;methane?
(3S)-3-[4-[(4-aminocyclohexyl)oxymethyl]triazol-1-yl]-4,4-dimethylpentan-2-one;(2S,4S)-4-hydroxy-N,2-dimethylhexanamide;methane has a molecular weight of 483.70 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(4-aminocyclohexyl)oxymethyl]triazol-1-yl]-4,4-dimethylpentan-2-one;(2S,4S)-4-hydroxy-N,2-dimethylhexanamide;methane is sourced from PubChem (CID 163387017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).