tert-butyl N-(4-formylcyclohexyl)-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]-N-methylcarbamate;[4-(methylamino)cyclohexyl]methanol;7-[[4-(methylamino)cyclohexyl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

C64H116N10O12 — CID 167552963

IUPACtert-butyl N-(4-formylcyclohexyl)-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]-N-methylcarbamate;[4-(methylamino)cyclohexyl]methanol;7-[[4-(methylamino)cyclohexyl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)O)CC1.CCC[C@H](C)Oc1nc(N)c2ncc(CC3CCC(NC)CC3)n2n1.CN(C(=O)OC(C)(C)C)C1CCC(C=O)CC1.CN(C(=O)OC(C)(C)C)C1CCC(CO)CC1.CNC1CCC(CO)CC1
InChIInChI=1S/C18H30N6O.C13H25NO3.C13H23NO3.C12H21NO4.C8H17NO/c1-4-5-12(2)25-18-22-16(19)17-21-11-15(24(17)23-18)10-13-6-8-14(20-3)9-7-13;2*1-13(2,3)17-12(16)14(4)11-7-5-10(9-15)6-8-11;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-9-8-4-2-7(6-10)3-5-8/h11-14,20H,4-10H2,1-3H3,(H2,19,22,23);10-11,15H,5-9H2,1-4H3;9-11H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);7-10H,2-6H2,1H3/t12-,13?,14?;;;;/m0..../s1
InChIKeyCQNLZVCLGGSEBN-HWMYLIGISA-N
MW1217.69 g/mol
LogP10.52
Rot. Bonds15

About tert-butyl N-(4-formylcyclohexyl)-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]-N-methylcarbamate;[4-(methylamino)cyclohexyl]methanol;7-[[4-(methylamino)cyclohexyl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

tert-butyl N-(4-formylcyclohexyl)-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]-N-methylcarbamate;[4-(methylamino)cyclohexyl]methanol;7-[[4-(methylamino)cyclohexyl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (PubChem CID 167552963) has the molecular formula C64H116N10O12 and a molecular weight of 1217.69 g/mol. Its IUPAC name is tert-butyl N-(4-formylcyclohexyl)-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]-N-methylcarbamate;[4-(methylamino)cyclohexyl]methanol;7-[[4-(methylamino)cyclohexyl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-(4-formylcyclohexyl)-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]-N-methylcarbamate;[4-(methylamino)cyclohexyl]methanol;7-[[4-(methylamino)cyclohexyl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
PubChem CID167552963
Molecular FormulaC64H116N10O12
Molecular Weight1217.69 g/mol
Exact Mass1216.88
IUPAC Nametert-butyl N-(4-formylcyclohexyl)-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]-N-methylcarbamate;[4-(methylamino)cyclohexyl]methanol;7-[[4-(methylamino)cyclohexyl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1CCC(C(=O)O)CC1.CCC[C@H](C)Oc1nc(N)c2ncc(CC3CCC(NC)CC3)n2n1.CN(C(=O)OC(C)(C)C)C1CCC(C=O)CC1.CN(C(=O)OC(C)(C)C)C1CCC(CO)CC1.CNC1CCC(CO)CC1
InChIInChI=1S/C18H30N6O.C13H25NO3.C13H23NO3.C12H21NO4.C8H17NO/c1-4-5-12(2)25-18-22-16(19)17-21-11-15(24(17)23-18)10-13-6-8-14(20-3)9-7-13;2*1-13(2,3)17-12(16)14(4)11-7-5-10(9-15)6-8-11;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-9-8-4-2-7(6-10)3-5-8/h11-14,20H,4-10H2,1-3H3,(H2,19,22,23);10-11,15H,5-9H2,1-4H3;9-11H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);7-10H,2-6H2,1H3/t12-,13?,14?;;;;/m0..../s1
InChIKeyCQNLZVCLGGSEBN-HWMYLIGISA-N
XLogP10.52
TPSA294.63 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001217.69
LogP ≤ 510.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-(4-formylcyclohexyl)-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]-N-methylcarbamate;[4-(methylamino)cyclohexyl]methanol;7-[[4-(methylamino)cyclohexyl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

[3-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]cyclohexyl]methanol
CID 167627587
7-[[1-[2-(methylamino)ethyl]piperidin-4-yl]methyl]-2-pentan-2-yloxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 165153513
2-[(2S)-pentan-2-yl]oxy-7-[(1-pentylpiperidin-4-yl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 167562973
tert-butyl N-[2-[4-[5-[[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 162349191
[4-amino-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-[4-(methylamino)cyclohexyl]methanol
CID 155777746
7-[(3,5-dimethylcyclohexyl)methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 167627588
2-[(2S)-pentan-2-yl]oxy-7-(spiro[3.3]heptan-2-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-amine
CID 167709922
7-(8-azabicyclo[3.2.1]octan-3-ylidenemethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;7-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 167565975
tert-butyl N-methyl-N-[4-(methylamino)cyclohexyl]carbamate;hydrochloride
CID 18397394
CID 167654833
CID 167654833
4-[[[4-(hydroxymethyl)cyclohexyl]-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024286
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-formylcyclohexyl)-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]-N-methylcarbamate;[4-(methylamino)cyclohexyl]methanol;7-[[4-(methylamino)cyclohexyl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of tert-butyl N-(4-formylcyclohexyl)-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]-N-methylcarbamate;[4-(methylamino)cyclohexyl]methanol;7-[[4-(methylamino)cyclohexyl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (CID 167552963) is tert-butyl N-(4-formylcyclohexyl)-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]-N-methylcarbamate;[4-(methylamino)cyclohexyl]methanol;7-[[4-(methylamino)cyclohexyl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for tert-butyl N-(4-formylcyclohexyl)-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]-N-methylcarbamate;[4-(methylamino)cyclohexyl]methanol;7-[[4-(methylamino)cyclohexyl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for tert-butyl N-(4-formylcyclohexyl)-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]-N-methylcarbamate;[4-(methylamino)cyclohexyl]methanol;7-[[4-(methylamino)cyclohexyl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)NC1CCC(C(=O)O)CC1.CCC[C@H](C)Oc1nc(N)c2ncc(CC3CCC(NC)CC3)n2n1.CN(C(=O)OC(C)(C)C)C1CCC(C=O)CC1.CN(C(=O)OC(C)(C)C)C1CCC(CO)CC1.CNC1CCC(CO)CC1.
What is the InChIKey of tert-butyl N-(4-formylcyclohexyl)-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]-N-methylcarbamate;[4-(methylamino)cyclohexyl]methanol;7-[[4-(methylamino)cyclohexyl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is CQNLZVCLGGSEBN-HWMYLIGISA-N. The full InChI is InChI=1S/C18H30N6O.C13H25NO3.C13H23NO3.C12H21NO4.C8H17NO/c1-4-5-12(2)25-18-22-16(19)17-21-11-15(24(17)23-18)10-13-6-8-14(20-3)9-7-13;2*1-13(2,3)17-12(16)14(4)11-7-5-10(9-15)6-8-11;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15;1-9-8-4-2-7(6-10)3-5-8/h11-14,20H,4-10H2,1-3H3,(H2,19,22,23);10-11,15H,5-9H2,1-4H3;9-11H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);7-10H,2-6H2,1H3/t12-,13?,14?;;;;/m0..../s1.
What are the key properties of tert-butyl N-(4-formylcyclohexyl)-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]-N-methylcarbamate;[4-(methylamino)cyclohexyl]methanol;7-[[4-(methylamino)cyclohexyl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
tert-butyl N-(4-formylcyclohexyl)-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]-N-methylcarbamate;[4-(methylamino)cyclohexyl]methanol;7-[[4-(methylamino)cyclohexyl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 1217.69 g/mol, XLogP of 10.52, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-formylcyclohexyl)-N-methylcarbamate;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]-N-methylcarbamate;[4-(methylamino)cyclohexyl]methanol;7-[[4-(methylamino)cyclohexyl]methyl]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-4-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167552963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).