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

C46H56N8O4 — CID 135145689

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

tert-butyl 4-[2-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate (PubChem CID 135145689) has the molecular formula C46H56N8O4 and a molecular weight of 785.01 g/mol. Its IUPAC name is tert-butyl 4-[2-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]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-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate
• PubChem CID: 135145689
• Molecular Formula: C46H56N8O4
• Molecular Weight: 785.01 g/mol
• Exact Mass: 784.44
• IUPAC Name: tert-butyl 4-[2-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate
• SMILES: Cc1c(NC(=O)c2nc3c(n2C)CCN(C2CCC(C(=O)OC(C)(C)C)CC2)C3)cccc1-c1cccc(Nc2nccc3cc(CN4CCC(O)C4)cnc23)c1C
• InChI: InChI=1S/C46H56N8O4/c1-28-35(9-7-11-37(28)49-42-41-32(17-20-47-42)23-30(24-48-41)25-53-21-18-34(55)26-53)36-10-8-12-38(29(36)2)51-44(56)43-50-39-27-54(22-19-40(39)52(43)6)33-15-13-31(14-16-33)45(57)58-46(3,4)5/h7-12,17,20,23-24,31,33-34,55H,13-16,18-19,21-22,25-27H2,1-6H3,(H,47,49)(H,51,56)
• InChIKey: CEDYKMHBERHIHA-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 137.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.01
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]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-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate (CID 135145689) is tert-butyl 4-[2-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]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-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]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-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate is Cc1c(NC(=O)c2nc3c(n2C)CCN(C2CCC(C(=O)OC(C)(C)C)CC2)C3)cccc1-c1cccc(Nc2nccc3cc(CN4CCC(O)C4)cnc23)c1C.

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

The InChIKey is CEDYKMHBERHIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N8O4/c1-28-35(9-7-11-37(28)49-42-41-32(17-20-47-42)23-30(24-48-41)25-53-21-18-34(55)26-53)36-10-8-12-38(29(36)2)51-44(56)43-50-39-27-54(22-19-40(39)52(43)6)33-15-13-31(14-16-33)45(57)58-46(3,4)5/h7-12,17,20,23-24,31,33-34,55H,13-16,18-19,21-22,25-27H2,1-6H3,(H,47,49)(H,51,56).

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

tert-butyl 4-[2-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate has a molecular weight of 785.01 g/mol, XLogP of 7.47, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[3-[3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 135145689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).