tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate

C59H71Cl2N11O9 — CID 159783732

IUPACtert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
SMILESCON(C)C(=O)c1cc2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c(=O)n1C.Cn1c(C(=O)Cc2ccccc2)cc2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c1=O
InChIInChI=1S/C32H36ClN5O4.C27H35ClN6O5/c1-32(2,3)42-31(41)34-23-14-10-16-37(20-23)30-35-25-18-26(27(39)17-21-11-6-5-7-12-21)36(4)29(40)28(25)38(30)19-22-13-8-9-15-24(22)33;1-27(2,3)39-26(37)29-18-11-9-13-33(16-18)25-30-20-14-21(23(35)32(5)38-6)31(4)24(36)22(20)34(25)15-17-10-7-8-12-19(17)28/h5-9,11-13,15,18,23H,10,14,16-17,19-20H2,1-4H3,(H,34,41);7-8,10,12,14,18H,9,11,13,15-16H2,1-6H3,(H,29,37)/t23-;18-/m11/s1
InChIKeyNHRNDHHGDOORLS-BXJYCPBUSA-N
MW1149.19 g/mol
LogP8.92
Rot. Bonds13

About tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate (PubChem CID 159783732) has the molecular formula C59H71Cl2N11O9 and a molecular weight of 1149.19 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
PubChem CID159783732
Molecular FormulaC59H71Cl2N11O9
Molecular Weight1149.19 g/mol
Exact Mass1147.48
IUPAC Nametert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
SMILESCON(C)C(=O)c1cc2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c(=O)n1C.Cn1c(C(=O)Cc2ccccc2)cc2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c1=O
InChIInChI=1S/C32H36ClN5O4.C27H35ClN6O5/c1-32(2,3)42-31(41)34-23-14-10-16-37(20-23)30-35-25-18-26(27(39)17-21-11-6-5-7-12-21)36(4)29(40)28(25)38(30)19-22-13-8-9-15-24(22)33;1-27(2,3)39-26(37)29-18-11-9-13-33(16-18)25-30-20-14-21(23(35)32(5)38-6)31(4)24(36)22(20)34(25)15-17-10-7-8-12-19(17)28/h5-9,11-13,15,18,23H,10,14,16-17,19-20H2,1-4H3,(H,34,41);7-8,10,12,14,18H,9,11,13,15-16H2,1-6H3,(H,29,37)/t23-;18-/m11/s1
InChIKeyNHRNDHHGDOORLS-BXJYCPBUSA-N
XLogP8.92
TPSA209.39 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.19
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
CID 58874391
tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
CID 58874240
3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 58874291
ethyl 2-[3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxoimidazo[4,5-c]pyridin-5-yl]acetate
CID 58874354
tert-butyl-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid
CID 69440914
[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(3-methoxybenzoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid
CID 69442085
tert-butyl N-[1-[6-(cyclohexa-1,2,4-triene-1-carbonyl)-5-methyl-3-[(2-methylphenyl)methyl]-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
CID 143054280
tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate
CID 58874248
ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
CID 143054247
ethyl 2-[7-[(2-chlorophenyl)methyl]-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxo-2-sulfanylidene-3H-purin-1-yl]acetate
CID 142960527
ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
CID 58874370
tert-butyl N-[1-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)pyrrolidin-3-yl]carbamate
CID 69136344

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate (CID 159783732) is tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate is CON(C)C(=O)c1cc2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c(=O)n1C.Cn1c(C(=O)Cc2ccccc2)cc2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c1=O.
What is the InChIKey of tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate?
The InChIKey is NHRNDHHGDOORLS-BXJYCPBUSA-N. The full InChI is InChI=1S/C32H36ClN5O4.C27H35ClN6O5/c1-32(2,3)42-31(41)34-23-14-10-16-37(20-23)30-35-25-18-26(27(39)17-21-11-6-5-7-12-21)36(4)29(40)28(25)38(30)19-22-13-8-9-15-24(22)33;1-27(2,3)39-26(37)29-18-11-9-13-33(16-18)25-30-20-14-21(23(35)32(5)38-6)31(4)24(36)22(20)34(25)15-17-10-7-8-12-19(17)28/h5-9,11-13,15,18,23H,10,14,16-17,19-20H2,1-4H3,(H,34,41);7-8,10,12,14,18H,9,11,13,15-16H2,1-6H3,(H,29,37)/t23-;18-/m11/s1.
What are the key properties of tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 1149.19 g/mol, XLogP of 8.92, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-[methoxy(methyl)carbamoyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-6-(2-phenylacetyl)imidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 159783732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).