tert-butyl (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate

C39H46N4O7 — CID 164913145

About tert-butyl (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate

tert-butyl (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (PubChem CID 164913145) has the molecular formula C39H46N4O7 and a molecular weight of 682.82 g/mol. Its IUPAC name is tert-butyl (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
• PubChem CID: 164913145
• Molecular Formula: C39H46N4O7
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.34
• IUPAC Name: tert-butyl (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
• SMILES: Cc1cn(C(=O)OC(C)(C)C)c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)OCc3ccccc3)CC4)cc12
• InChI: InChI=1S/C39H46N4O7/c1-25-21-43(37(46)50-39(5,6)7)34-30(25)19-29(20-40-34)28-17-27-13-14-41(35(44)48-23-26-11-9-8-10-12-26)22-32(27)31(18-28)33-24-47-16-15-42(33)36(45)49-38(2,3)4/h8-12,17-21,33H,13-16,22-24H2,1-7H3/t33-/m0/s1
• InChIKey: YUYVLLVAXDOPCQ-XIFFEERXSA-N
• XLogP: 7.80
• TPSA: 112.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (CID 164913145) is tert-butyl (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is Cc1cn(C(=O)OC(C)(C)C)c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)OCc3ccccc3)CC4)cc12.

What is the InChIKey of tert-butyl (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The InChIKey is YUYVLLVAXDOPCQ-XIFFEERXSA-N. The full InChI is InChI=1S/C39H46N4O7/c1-25-21-43(37(46)50-39(5,6)7)34-30(25)19-29(20-40-34)28-17-27-13-14-41(35(44)48-23-26-11-9-8-10-12-26)22-32(27)31(18-28)33-24-47-16-15-42(33)36(45)49-38(2,3)4/h8-12,17-21,33H,13-16,22-24H2,1-7H3/t33-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

tert-butyl (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate has a molecular weight of 682.82 g/mol, XLogP of 7.80, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is sourced from PubChem (CID 164913145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).