(3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylic acid

C28H34N4O7S — CID 174160685

About (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylic acid

(3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylic acid (PubChem CID 174160685) has the molecular formula C28H34N4O7S and a molecular weight of 570.67 g/mol. Its IUPAC name is (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylic acid
• PubChem CID: 174160685
• Molecular Formula: C28H34N4O7S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.21
• IUPAC Name: (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylic acid
• SMILES: Cc1cn(C(=O)OC(C)(C)C)c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)O)c3)CN(S(C)(=O)=O)CC4)cc12
• InChI: InChI=1S/C28H34N4O7S/c1-17-14-32(27(35)39-28(2,3)4)25-21(17)12-20(13-29-25)19-10-18-6-7-30(40(5,36)37)15-23(18)22(11-19)24-16-38-9-8-31(24)26(33)34/h10-14,24H,6-9,15-16H2,1-5H3,(H,33,34)/t24-/m0/s1
• InChIKey: YRIXWGSEAUHMIE-DEOSSOPVSA-N
• XLogP: 4.16
• TPSA: 131.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylic acid (CID 174160685) is (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylic acid.

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

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

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

The InChIKey is YRIXWGSEAUHMIE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34N4O7S/c1-17-14-32(27(35)39-28(2,3)4)25-21(17)12-20(13-29-25)19-10-18-6-7-30(40(5,36)37)15-23(18)22(11-19)24-16-38-9-8-31(24)26(33)34/h10-14,24H,6-9,15-16H2,1-5H3,(H,33,34)/t24-/m0/s1.

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

(3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylic acid has a molecular weight of 570.67 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[6-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylic acid is sourced from PubChem (CID 174160685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).