3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride

C57H94Cl2N8O12 — CID 158047209

IUPAC3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride
SMILESC.C.C.CC(C)(C)OC(=O)NC1CCCC(=O)C1.CC(C)(C)OC(=O)NC1CCCC(O)C1.CCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(O)C1.Cl.NC1CCCC(=O)C1
InChIInChI=1S/C16H21N3O3.C11H21NO3.C11H19NO3.C10H9ClN2O2.C6H11NO.3CH4.ClH/c1-2-22-16(21)13-9-18-15-12(6-7-17-15)14(13)19-10-4-3-5-11(20)8-10;2*1-11(2,3)15-10(14)12-8-5-4-6-9(13)7-8;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;7-5-2-1-3-6(8)4-5;;;;/h6-7,9-11,20H,2-5,8H2,1H3,(H2,17,18,19);8-9,13H,4-7H2,1-3H3,(H,12,14);8H,4-7H2,1-3H3,(H,12,14);3-5H,2H2,1H3,(H,12,13);5H,1-4,7H2;3*1H4;1H
InChIKeyCTHNZJJGYGNCFH-UHFFFAOYSA-N
MW1154.33 g/mol
LogP11.47
Rot. Bonds8

About 3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride

3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride (PubChem CID 158047209) has the molecular formula C57H94Cl2N8O12 and a molecular weight of 1154.33 g/mol. Its IUPAC name is 3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride.

Molecular Properties

Compound Name3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride
PubChem CID158047209
Molecular FormulaC57H94Cl2N8O12
Molecular Weight1154.33 g/mol
Exact Mass1152.64
IUPAC Name3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride
SMILESC.C.C.CC(C)(C)OC(=O)NC1CCCC(=O)C1.CC(C)(C)OC(=O)NC1CCCC(O)C1.CCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(O)C1.Cl.NC1CCCC(=O)C1
InChIInChI=1S/C16H21N3O3.C11H21NO3.C11H19NO3.C10H9ClN2O2.C6H11NO.3CH4.ClH/c1-2-22-16(21)13-9-18-15-12(6-7-17-15)14(13)19-10-4-3-5-11(20)8-10;2*1-11(2,3)15-10(14)12-8-5-4-6-9(13)7-8;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;7-5-2-1-3-6(8)4-5;;;;/h6-7,9-11,20H,2-5,8H2,1H3,(H2,17,18,19);8-9,13H,4-7H2,1-3H3,(H,12,14);8H,4-7H2,1-3H3,(H,12,14);3-5H,2H2,1H3,(H,12,13);5H,1-4,7H2;3*1H4;1H
InChIKeyCTHNZJJGYGNCFH-UHFFFAOYSA-N
XLogP11.47
TPSA299.27 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001154.33
LogP ≤ 511.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride with MolForge

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Related Compounds

ethyl 4-[[(1R,3S)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1S,3S)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(1R,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(1S,3R)-3-propylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 159835392
ethyl 4-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624616
ethyl 4-[[(1S,3S)-3-(2-cyanoethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595375
ethyl 4-[[(1S,3S)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 67277237
ethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;dihydrochloride
CID 163229869
ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624764
carbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol
CID 160534123
ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 70792121
ethyl 4-[[(3R)-1-(2-cyano-2-oxoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 171359370
2-methoxyethyl 4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;hydrochloride
CID 158558177
2-methoxyethyl 4-[(2,4-dimethylcyclopentyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 158477558
ethyl 4-[[1-[(1S)-2,2-difluorocyclopropanecarbonyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595487

Frequently Asked Questions

What is the IUPAC name of 3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride?
The IUPAC name of 3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride (CID 158047209) is 3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride.
What is the SMILES notation for 3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride?
The canonical SMILES for 3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride is C.C.C.CC(C)(C)OC(=O)NC1CCCC(=O)C1.CC(C)(C)OC(=O)NC1CCCC(O)C1.CCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2[nH]ccc2c1NC1CCCC(O)C1.Cl.NC1CCCC(=O)C1.
What is the InChIKey of 3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride?
The InChIKey is CTHNZJJGYGNCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3.C11H21NO3.C11H19NO3.C10H9ClN2O2.C6H11NO.3CH4.ClH/c1-2-22-16(21)13-9-18-15-12(6-7-17-15)14(13)19-10-4-3-5-11(20)8-10;2*1-11(2,3)15-10(14)12-8-5-4-6-9(13)7-8;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;7-5-2-1-3-6(8)4-5;;;;/h6-7,9-11,20H,2-5,8H2,1H3,(H2,17,18,19);8-9,13H,4-7H2,1-3H3,(H,12,14);8H,4-7H2,1-3H3,(H,12,14);3-5H,2H2,1H3,(H,12,13);5H,1-4,7H2;3*1H4;1H.
What are the key properties of 3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride?
3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride has a molecular weight of 1154.33 g/mol, XLogP of 11.47, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminocyclohexan-1-one;tert-butyl N-(3-hydroxycyclohexyl)carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(3-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane;hydrochloride is sourced from PubChem (CID 158047209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).