7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C32H40N4O6 — CID 175819924

About 7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175819924) has the molecular formula C32H40N4O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is 7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 175819924
• Molecular Formula: C32H40N4O6
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.29
• IUPAC Name: 7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: Cc1cn(C(=O)OC(C)(C)C)c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)OC(C)(C)C)c3)CCN(C(=O)O)C4)cc12
• InChI: InChI=1S/C32H40N4O6/c1-19-17-36(30(40)42-32(5,6)7)27-24(19)15-21(16-33-27)20-13-22-18-34(28(37)38)12-10-23(22)25(14-20)26-9-8-11-35(26)29(39)41-31(2,3)4/h13-17,26H,8-12,18H2,1-7H3,(H,37,38)/t26-/m0/s1
• InChIKey: LRSOHOAUOMUVBK-SANMLTNESA-N
• XLogP: 6.90
• TPSA: 114.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of 7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175819924) is 7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

What is the SMILES notation for 7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for 7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is Cc1cn(C(=O)OC(C)(C)C)c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)OC(C)(C)C)c3)CCN(C(=O)O)C4)cc12.

What is the InChIKey of 7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is LRSOHOAUOMUVBK-SANMLTNESA-N. The full InChI is InChI=1S/C32H40N4O6/c1-19-17-36(30(40)42-32(5,6)7)27-24(19)15-21(16-33-27)20-13-22-18-34(28(37)38)12-10-23(22)25(14-20)26-9-8-11-35(26)29(39)41-31(2,3)4/h13-17,26H,8-12,18H2,1-7H3,(H,37,38)/t26-/m0/s1.

What are the key properties of 7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 576.69 g/mol, XLogP of 6.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175819924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).