tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate

C30H36N4O4 — CID 164912874

About tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate (PubChem CID 164912874) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate
• PubChem CID: 164912874
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)OC(C)(C)C)c3)CCN(C(=O)C3(O)CC3)C4)cc12
• InChI: InChI=1S/C30H36N4O4/c1-18-15-31-26-23(18)14-20(16-32-26)19-12-21-17-33(27(35)30(37)8-9-30)11-7-22(21)24(13-19)25-6-5-10-34(25)28(36)38-29(2,3)4/h12-16,25,37H,5-11,17H2,1-4H3,(H,31,32)/t25-/m0/s1
• InChIKey: PKWVSQKPJBBZIV-VWLOTQADSA-N
• XLogP: 5.02
• TPSA: 98.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate (CID 164912874) is tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)OC(C)(C)C)c3)CCN(C(=O)C3(O)CC3)C4)cc12.

What is the InChIKey of tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate?

The InChIKey is PKWVSQKPJBBZIV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-18-15-31-26-23(18)14-20(16-32-26)19-12-21-17-33(27(35)30(37)8-9-30)11-7-22(21)24(13-19)25-6-5-10-34(25)28(36)38-29(2,3)4/h12-16,25,37H,5-11,17H2,1-4H3,(H,31,32)/t25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 516.64 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[2-(1-hydroxycyclopropanecarbonyl)-7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164912874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).