1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate

C54H64N12O10 — CID 160985284

IUPAC1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C(=O)OCC)cn1.CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2CO)cn1.O=C(O)c1cn(Cc2ccc(N3CC4CC4C3)nc2CO)cn1
InChIInChI=1S/C20H24N4O4.C18H22N4O3.C16H18N4O3/c1-3-27-19(25)16-11-23(12-21-16)8-13-5-6-17(22-18(13)20(26)28-4-2)24-9-14-7-15(14)10-24;1-2-25-18(24)15-9-21(11-19-15)6-12-3-4-17(20-16(12)10-23)22-7-13-5-14(13)8-22;21-8-14-10(4-19-7-13(16(22)23)17-9-19)1-2-15(18-14)20-5-11-3-12(11)6-20/h5-6,11-12,14-15H,3-4,7-10H2,1-2H3;3-4,9,11,13-14,23H,2,5-8,10H2,1H3;1-2,7,9,11-12,21H,3-6,8H2,(H,22,23)
InChIKeyTTWSBQQKABLVOB-UHFFFAOYSA-N
MW1041.18 g/mol
LogP4.56
Rot. Bonds18

About 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate (PubChem CID 160985284) has the molecular formula C54H64N12O10 and a molecular weight of 1041.18 g/mol. Its IUPAC name is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate
PubChem CID160985284
Molecular FormulaC54H64N12O10
Molecular Weight1041.18 g/mol
Exact Mass1040.49
IUPAC Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C(=O)OCC)cn1.CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2CO)cn1.O=C(O)c1cn(Cc2ccc(N3CC4CC4C3)nc2CO)cn1
InChIInChI=1S/C20H24N4O4.C18H22N4O3.C16H18N4O3/c1-3-27-19(25)16-11-23(12-21-16)8-13-5-6-17(22-18(13)20(26)28-4-2)24-9-14-7-15(14)10-24;1-2-25-18(24)15-9-21(11-19-15)6-12-3-4-17(20-16(12)10-23)22-7-13-5-14(13)8-22;21-8-14-10(4-19-7-13(16(22)23)17-9-19)1-2-15(18-14)20-5-11-3-12(11)6-20/h5-6,11-12,14-15H,3-4,7-10H2,1-2H3;3-4,9,11,13-14,23H,2,5-8,10H2,1H3;1-2,7,9,11-12,21H,3-6,8H2,(H,22,23)
InChIKeyTTWSBQQKABLVOB-UHFFFAOYSA-N
XLogP4.56
TPSA258.51 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.18
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate
CID 156826242
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate
CID 166753466
ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate
CID 156826361
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid
CID 156826583
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate
CID 156825895
[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-4-carboxylate
CID 158489757
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate
CID 146371954
ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]imidazole-4-carboxylate
CID 156825915
ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate
CID 156826222
1-[[4-(3-azabicyclo[3.1.0]hexan-3-yl)-2-bromophenyl]methyl]imidazole-4-carboxylic acid
CID 156826360
2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid
CID 146371843
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylpropyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]imidazole-4-carboxamide
CID 156826378

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate?
The IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate (CID 160985284) is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C(=O)OCC)cn1.CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2CO)cn1.O=C(O)c1cn(Cc2ccc(N3CC4CC4C3)nc2CO)cn1.
What is the InChIKey of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate?
The InChIKey is TTWSBQQKABLVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4.C18H22N4O3.C16H18N4O3/c1-3-27-19(25)16-11-23(12-21-16)8-13-5-6-17(22-18(13)20(26)28-4-2)24-9-14-7-15(14)10-24;1-2-25-18(24)15-9-21(11-19-15)6-12-3-4-17(20-16(12)10-23)22-7-13-5-14(13)8-22;21-8-14-10(4-19-7-13(16(22)23)17-9-19)1-2-15(18-14)20-5-11-3-12(11)6-20/h5-6,11-12,14-15H,3-4,7-10H2,1-2H3;3-4,9,11,13-14,23H,2,5-8,10H2,1H3;1-2,7,9,11-12,21H,3-6,8H2,(H,22,23).
What are the key properties of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate?
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate has a molecular weight of 1041.18 g/mol, XLogP of 4.56, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 160985284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).