tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-(6-methyl-2-pyridinyl)-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione

C50H58N12O7 — CID 160859340

IUPACtert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-(6-methyl-2-pyridinyl)-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione
SMILESCC(C)(C)OC(=O)N1CCC(C=O)CC1.Cc1cccc(-c2[nH]c(C3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccc3ncnn3c2)n1.Cc1cccc(C(=O)C(=O)c2ccc3ncnn3c2)n1
InChIInChI=1S/C25H29N7O2.C14H10N4O2.C11H19NO3/c1-16-6-5-7-19(28-16)22-21(18-8-9-20-26-15-27-32(20)14-18)29-23(30-22)17-10-12-31(13-11-17)24(33)34-25(2,3)4;1-9-3-2-4-11(17-9)14(20)13(19)10-5-6-12-15-8-16-18(12)7-10;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12/h5-9,14-15,17H,10-13H2,1-4H3,(H,29,30);2-8H,1H3;8-9H,4-7H2,1-3H3
InChIKeySKGTVFKRMZEFKG-UHFFFAOYSA-N
MW939.09 g/mol
LogP7.94
Rot. Bonds7

About tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-(6-methyl-2-pyridinyl)-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione

tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-(6-methyl-2-pyridinyl)-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione (PubChem CID 160859340) has the molecular formula C50H58N12O7 and a molecular weight of 939.09 g/mol. Its IUPAC name is tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-(6-methyl-2-pyridinyl)-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione.

Molecular Properties

Compound Nametert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-(6-methyl-2-pyridinyl)-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione
PubChem CID160859340
Molecular FormulaC50H58N12O7
Molecular Weight939.09 g/mol
Exact Mass938.46
IUPAC Nametert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-(6-methyl-2-pyridinyl)-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione
SMILESCC(C)(C)OC(=O)N1CCC(C=O)CC1.Cc1cccc(-c2[nH]c(C3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccc3ncnn3c2)n1.Cc1cccc(C(=O)C(=O)c2ccc3ncnn3c2)n1
InChIInChI=1S/C25H29N7O2.C14H10N4O2.C11H19NO3/c1-16-6-5-7-19(28-16)22-21(18-8-9-20-26-15-27-32(20)14-18)29-23(30-22)17-10-12-31(13-11-17)24(33)34-25(2,3)4;1-9-3-2-4-11(17-9)14(20)13(19)10-5-6-12-15-8-16-18(12)7-10;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12/h5-9,14-15,17H,10-13H2,1-4H3,(H,29,30);2-8H,1H3;8-9H,4-7H2,1-3H3
InChIKeySKGTVFKRMZEFKG-UHFFFAOYSA-N
XLogP7.94
TPSA225.13 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.09
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-(6-methyl-2-pyridinyl)-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione with MolForge

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Launch Full Analysis

Related Compounds

N-(6-(1-(1-(1H-imidazole-4-carbonyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo(1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 118538686
(E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide
CID 154614835
Tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 138403999
1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoropropan-1-one
CID 67295040
1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone
CID 67295201
1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoropropan-1-one
CID 77261320
1-[3-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoroethanone
CID 77261383
tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-carbamoyl-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R)-1-[3-[[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 117778364
2-(2-fluorophenyl)-5-[4-[6-[[2-(3-methylphenyl)imidazo[1,2-b]pyridazine-8-carbonyl]amino]-2-pyridinyl]morpholin-2-yl]-N-(6-morpholin-4-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-5-ium-8-carboxamide
CID 123216742
2-[6-[5-(4-fluorophenyl)-3-[1-(1H-imidazole-5-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-(2-fluoro-4-pyridinyl)ethanone
CID 146927556
(1R,3S,5R)-2-(2-(3-acetyl-7-methyl-5-(2-methyl-[1,2,4]triazolo[1,5-a]pyr-idin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl)acetyl)-5-methyl-N-(3-methyl-6-(trifluoromethyl)pyridin-2-yl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 156837386
1-[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-phenylethanone;[(2S)-4-[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-phenylmethanone;[6-(4-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazin-2-yl]-[(3S)-4-(1H-imidazole-2-carbonyl)-3-methylpiperazin-1-yl]methanone
CID 157328934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-(6-methyl-2-pyridinyl)-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione?
The IUPAC name of tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-(6-methyl-2-pyridinyl)-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione (CID 160859340) is tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-(6-methyl-2-pyridinyl)-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione.
What is the SMILES notation for tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-(6-methyl-2-pyridinyl)-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione?
The canonical SMILES for tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-(6-methyl-2-pyridinyl)-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione is CC(C)(C)OC(=O)N1CCC(C=O)CC1.Cc1cccc(-c2[nH]c(C3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccc3ncnn3c2)n1.Cc1cccc(C(=O)C(=O)c2ccc3ncnn3c2)n1.
What is the InChIKey of tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-(6-methyl-2-pyridinyl)-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione?
The InChIKey is SKGTVFKRMZEFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2.C14H10N4O2.C11H19NO3/c1-16-6-5-7-19(28-16)22-21(18-8-9-20-26-15-27-32(20)14-18)29-23(30-22)17-10-12-31(13-11-17)24(33)34-25(2,3)4;1-9-3-2-4-11(17-9)14(20)13(19)10-5-6-12-15-8-16-18(12)7-10;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12/h5-9,14-15,17H,10-13H2,1-4H3,(H,29,30);2-8H,1H3;8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-(6-methyl-2-pyridinyl)-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione?
tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-(6-methyl-2-pyridinyl)-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione has a molecular weight of 939.09 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;1-(6-methyl-2-pyridinyl)-2-([1,2,4]triazolo[1,5-a]pyridin-6-yl)ethane-1,2-dione is sourced from PubChem (CID 160859340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).