tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;tert-butyl 2-(5-methoxycarbonyl-2,4-dimethylphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl 5-carbamimidoyl-2,4-dimethylbenzoate;hydrochloride

C42H58BrClN6O9 — CID 157195087

IUPACtert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;tert-butyl 2-(5-methoxycarbonyl-2,4-dimethylphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl 5-carbamimidoyl-2,4-dimethylbenzoate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(Br)C1.COC(=O)c1cc(-c2nc3c([nH]2)CN(C(=O)OC(C)(C)C)CC3)c(C)cc1C.Cl.[H]/N=C(\N)c1cc(C(=O)OC)c(C)cc1C
InChIInChI=1S/C21H27N3O4.C11H14N2O2.C10H16BrNO3.ClH/c1-12-9-13(2)15(19(25)27-6)10-14(12)18-22-16-7-8-24(11-17(16)23-18)20(26)28-21(3,4)5;1-6-4-7(2)9(11(14)15-3)5-8(6)10(12)13;1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12;/h9-10H,7-8,11H2,1-6H3,(H,22,23);4-5H,1-3H3,(H3,12,13);7H,4-6H2,1-3H3;1H
InChIKeyNCALKMNECXKINO-UHFFFAOYSA-N
MW906.32 g/mol
LogP7.53
Rot. Bonds4

About tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;tert-butyl 2-(5-methoxycarbonyl-2,4-dimethylphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl 5-carbamimidoyl-2,4-dimethylbenzoate;hydrochloride

tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;tert-butyl 2-(5-methoxycarbonyl-2,4-dimethylphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl 5-carbamimidoyl-2,4-dimethylbenzoate;hydrochloride (PubChem CID 157195087) has the molecular formula C42H58BrClN6O9 and a molecular weight of 906.32 g/mol. Its IUPAC name is tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;tert-butyl 2-(5-methoxycarbonyl-2,4-dimethylphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl 5-carbamimidoyl-2,4-dimethylbenzoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;tert-butyl 2-(5-methoxycarbonyl-2,4-dimethylphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl 5-carbamimidoyl-2,4-dimethylbenzoate;hydrochloride
PubChem CID157195087
Molecular FormulaC42H58BrClN6O9
Molecular Weight906.32 g/mol
Exact Mass904.31
IUPAC Nametert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;tert-butyl 2-(5-methoxycarbonyl-2,4-dimethylphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl 5-carbamimidoyl-2,4-dimethylbenzoate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(Br)C1.COC(=O)c1cc(-c2nc3c([nH]2)CN(C(=O)OC(C)(C)C)CC3)c(C)cc1C.Cl.[H]/N=C(\N)c1cc(C(=O)OC)c(C)cc1C
InChIInChI=1S/C21H27N3O4.C11H14N2O2.C10H16BrNO3.ClH/c1-12-9-13(2)15(19(25)27-6)10-14(12)18-22-16-7-8-24(11-17(16)23-18)20(26)28-21(3,4)5;1-6-4-7(2)9(11(14)15-3)5-8(6)10(12)13;1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12;/h9-10H,7-8,11H2,1-6H3,(H,22,23);4-5H,1-3H3,(H3,12,13);7H,4-6H2,1-3H3;1H
InChIKeyNCALKMNECXKINO-UHFFFAOYSA-N
XLogP7.53
TPSA207.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.32
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-bromobenzenecarboximidamide;1-bromo-2-isocyanobenzene;2-(2-bromophenyl)-5-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine;2-(2-bromophenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine;tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;tert-butyl 2-(2-bromophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;7-chloro-3,4-dihydro-1H-naphthalen-2-one;hydrochloride
CID 163431783
tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 157234896
tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 158088366
tert-butyl 2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;ethane;molecular hydrogen
CID 162722493
tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;2-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine;hydrobromide
CID 159717352
tert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 141343221
tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate
CID 146286050
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
tert-butyl 3-(4-hydroxy-2-methylphenyl)-4-oxopiperidine-1-carboxylate
CID 66724451
tert-butyl 3-(4-methoxybenzoyl)-4-oxopiperidine-1-carboxylate
CID 139296234
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-5-methylphenyl)piperidine-1-carboxylate
CID 166077537
tert-butyl 4-[(5-methoxycarbonyl-2,4-dimethylphenyl)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134513804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;tert-butyl 2-(5-methoxycarbonyl-2,4-dimethylphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl 5-carbamimidoyl-2,4-dimethylbenzoate;hydrochloride?
The IUPAC name of tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;tert-butyl 2-(5-methoxycarbonyl-2,4-dimethylphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl 5-carbamimidoyl-2,4-dimethylbenzoate;hydrochloride (CID 157195087) is tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;tert-butyl 2-(5-methoxycarbonyl-2,4-dimethylphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl 5-carbamimidoyl-2,4-dimethylbenzoate;hydrochloride.
What is the SMILES notation for tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;tert-butyl 2-(5-methoxycarbonyl-2,4-dimethylphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl 5-carbamimidoyl-2,4-dimethylbenzoate;hydrochloride?
The canonical SMILES for tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;tert-butyl 2-(5-methoxycarbonyl-2,4-dimethylphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl 5-carbamimidoyl-2,4-dimethylbenzoate;hydrochloride is CC(C)(C)OC(=O)N1CCC(=O)C(Br)C1.COC(=O)c1cc(-c2nc3c([nH]2)CN(C(=O)OC(C)(C)C)CC3)c(C)cc1C.Cl.[H]/N=C(\N)c1cc(C(=O)OC)c(C)cc1C.
What is the InChIKey of tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;tert-butyl 2-(5-methoxycarbonyl-2,4-dimethylphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl 5-carbamimidoyl-2,4-dimethylbenzoate;hydrochloride?
The InChIKey is NCALKMNECXKINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4.C11H14N2O2.C10H16BrNO3.ClH/c1-12-9-13(2)15(19(25)27-6)10-14(12)18-22-16-7-8-24(11-17(16)23-18)20(26)28-21(3,4)5;1-6-4-7(2)9(11(14)15-3)5-8(6)10(12)13;1-10(2,3)15-9(14)12-5-4-8(13)7(11)6-12;/h9-10H,7-8,11H2,1-6H3,(H,22,23);4-5H,1-3H3,(H3,12,13);7H,4-6H2,1-3H3;1H.
What are the key properties of tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;tert-butyl 2-(5-methoxycarbonyl-2,4-dimethylphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl 5-carbamimidoyl-2,4-dimethylbenzoate;hydrochloride?
tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;tert-butyl 2-(5-methoxycarbonyl-2,4-dimethylphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl 5-carbamimidoyl-2,4-dimethylbenzoate;hydrochloride has a molecular weight of 906.32 g/mol, XLogP of 7.53, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-4-oxopiperidine-1-carboxylate;tert-butyl 2-(5-methoxycarbonyl-2,4-dimethylphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;methyl 5-carbamimidoyl-2,4-dimethylbenzoate;hydrochloride is sourced from PubChem (CID 157195087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).