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

C27H35ClN6O4 — CID 69440914

IUPACtert-butyl-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid
SMILESCN(C)C(=O)c1cc2nc(N3CCC[C@@H](N(C(=O)O)C(C)(C)C)C3)n(Cc3ccccc3Cl)c2c(=O)n1C
InChIInChI=1S/C27H35ClN6O4/c1-27(2,3)34(26(37)38)18-11-9-13-32(16-18)25-29-20-14-21(23(35)30(4)5)31(6)24(36)22(20)33(25)15-17-10-7-8-12-19(17)28/h7-8,10,12,14,18H,9,11,13,15-16H2,1-6H3,(H,37,38)/t18-/m1/s1
InChIKeyCZWVUYRTUDQWOJ-GOSISDBHSA-N
MW543.07 g/mol
LogP3.89
Rot. Bonds5

About 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

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 (PubChem CID 69440914) has the molecular formula C27H35ClN6O4 and a molecular weight of 543.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid
PubChem CID69440914
Molecular FormulaC27H35ClN6O4
Molecular Weight543.07 g/mol
Exact Mass542.24
IUPAC Nametert-butyl-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid
SMILESCN(C)C(=O)c1cc2nc(N3CCC[C@@H](N(C(=O)O)C(C)(C)C)C3)n(Cc3ccccc3Cl)c2c(=O)n1C
InChIInChI=1S/C27H35ClN6O4/c1-27(2,3)34(26(37)38)18-11-9-13-32(16-18)25-29-20-14-21(23(35)30(4)5)31(6)24(36)22(20)33(25)15-17-10-7-8-12-19(17)28/h7-8,10,12,14,18H,9,11,13,15-16H2,1-6H3,(H,37,38)/t18-/m1/s1
InChIKeyCZWVUYRTUDQWOJ-GOSISDBHSA-N
XLogP3.89
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.07
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)c1cc2nc(N3CCC[C@@H](N(C(=O)O)C(C)(C)C)C3)n(Cc3ccccc3Cl)c2c(=O)n1C.
What is the InChIKey of 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?
The InChIKey is CZWVUYRTUDQWOJ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H35ClN6O4/c1-27(2,3)34(26(37)38)18-11-9-13-32(16-18)25-29-20-14-21(23(35)30(4)5)31(6)24(36)22(20)33(25)15-17-10-7-8-12-19(17)28/h7-8,10,12,14,18H,9,11,13,15-16H2,1-6H3,(H,37,38)/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 543.07 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69440914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).