tert-butyl (2S)-2-[2-(2-ethoxypyridine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate

C34H39N5O4 — CID 170014533

About tert-butyl (2S)-2-[2-(2-ethoxypyridine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[2-(2-ethoxypyridine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate (PubChem CID 170014533) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-(2-ethoxypyridine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[2-(2-ethoxypyridine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
• PubChem CID: 170014533
• Molecular Formula: C34H39N5O4
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.30
• IUPAC Name: tert-butyl (2S)-2-[2-(2-ethoxypyridine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
• SMILES: CCOc1cc(C(=O)N2CCc3cc(-c4cnc5[nH]cc(C)c5c4)cc([C@@H]4CCCN4C(=O)OC(C)(C)C)c3C2)ccn1
• InChI: InChI=1S/C34H39N5O4/c1-6-42-30-17-23(9-11-35-30)32(40)38-13-10-22-14-24(25-16-26-21(2)18-36-31(26)37-19-25)15-27(28(22)20-38)29-8-7-12-39(29)33(41)43-34(3,4)5/h9,11,14-19,29H,6-8,10,12-13,20H2,1-5H3,(H,36,37)/t29-/m0/s1
• InChIKey: BAIMFCMMDWLJJE-LJAQVGFWSA-N
• XLogP: 6.60
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-(2-ethoxypyridine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[2-(2-ethoxypyridine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate (CID 170014533) is tert-butyl (2S)-2-[2-(2-ethoxypyridine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[2-(2-ethoxypyridine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[2-(2-ethoxypyridine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate is CCOc1cc(C(=O)N2CCc3cc(-c4cnc5[nH]cc(C)c5c4)cc([C@@H]4CCCN4C(=O)OC(C)(C)C)c3C2)ccn1.

What is the InChIKey of tert-butyl (2S)-2-[2-(2-ethoxypyridine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?

The InChIKey is BAIMFCMMDWLJJE-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-6-42-30-17-23(9-11-35-30)32(40)38-13-10-22-14-24(25-16-26-21(2)18-36-31(26)37-19-25)15-27(28(22)20-38)29-8-7-12-39(29)33(41)43-34(3,4)5/h9,11,14-19,29H,6-8,10,12-13,20H2,1-5H3,(H,36,37)/t29-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[2-(2-ethoxypyridine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[2-(2-ethoxypyridine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate has a molecular weight of 581.72 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[2-(2-ethoxypyridine-4-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170014533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).