tert-butyl 4-[2-[[2-chloro-3-[2-methyl-3-[[3-(methylsulfonyloxymethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate

C42H48ClN7O6S — CID 135145943

About tert-butyl 4-[2-[[2-chloro-3-[2-methyl-3-[[3-(methylsulfonyloxymethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate

tert-butyl 4-[2-[[2-chloro-3-[2-methyl-3-[[3-(methylsulfonyloxymethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate (PubChem CID 135145943) has the molecular formula C42H48ClN7O6S and a molecular weight of 814.41 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-chloro-3-[2-methyl-3-[[3-(methylsulfonyloxymethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[2-chloro-3-[2-methyl-3-[[3-(methylsulfonyloxymethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate
• PubChem CID: 135145943
• Molecular Formula: C42H48ClN7O6S
• Molecular Weight: 814.41 g/mol
• Exact Mass: 813.31
• IUPAC Name: tert-butyl 4-[2-[[2-chloro-3-[2-methyl-3-[[3-(methylsulfonyloxymethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate
• SMILES: Cc1c(Nc2nccc3cc(COS(C)(=O)=O)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C2CCC(C(=O)OC(C)(C)C)CC2)C3)c1Cl
• InChI: InChI=1S/C42H48ClN7O6S/c1-25-30(9-7-11-32(25)46-38-37-28(17-19-44-38)21-26(22-45-37)24-55-57(6,53)54)31-10-8-12-33(36(31)43)48-40(51)39-47-34-23-50(20-18-35(34)49(39)5)29-15-13-27(14-16-29)41(52)56-42(2,3)4/h7-12,17,19,21-22,27,29H,13-16,18,20,23-24H2,1-6H3,(H,44,46)(H,48,51)
• InChIKey: QKNOUAKPMOKFEV-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 157.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.41
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-chloro-3-[2-methyl-3-[[3-(methylsulfonyloxymethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[2-chloro-3-[2-methyl-3-[[3-(methylsulfonyloxymethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate (CID 135145943) is tert-butyl 4-[2-[[2-chloro-3-[2-methyl-3-[[3-(methylsulfonyloxymethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[2-chloro-3-[2-methyl-3-[[3-(methylsulfonyloxymethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[2-chloro-3-[2-methyl-3-[[3-(methylsulfonyloxymethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate is Cc1c(Nc2nccc3cc(COS(C)(=O)=O)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C2CCC(C(=O)OC(C)(C)C)CC2)C3)c1Cl.

What is the InChIKey of tert-butyl 4-[2-[[2-chloro-3-[2-methyl-3-[[3-(methylsulfonyloxymethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate?

The InChIKey is QKNOUAKPMOKFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48ClN7O6S/c1-25-30(9-7-11-32(25)46-38-37-28(17-19-44-38)21-26(22-45-37)24-55-57(6,53)54)31-10-8-12-33(36(31)43)48-40(51)39-47-34-23-50(20-18-35(34)49(39)5)29-15-13-27(14-16-29)41(52)56-42(2,3)4/h7-12,17,19,21-22,27,29H,13-16,18,20,23-24H2,1-6H3,(H,44,46)(H,48,51).

What are the key properties of tert-butyl 4-[2-[[2-chloro-3-[2-methyl-3-[[3-(methylsulfonyloxymethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate?

tert-butyl 4-[2-[[2-chloro-3-[2-methyl-3-[[3-(methylsulfonyloxymethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate has a molecular weight of 814.41 g/mol, XLogP of 7.72, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[2-chloro-3-[2-methyl-3-[[3-(methylsulfonyloxymethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 135145943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).