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

C35H41N5O4 — CID 164912634

About tert-butyl (2S)-2-[2-[2-(2-hydroxypropan-2-yl)pyridine-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-(2-hydroxypropan-2-yl)pyridine-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 164912634) has the molecular formula C35H41N5O4 and a molecular weight of 595.74 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-[2-(2-hydroxypropan-2-yl)pyridine-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-(2-hydroxypropan-2-yl)pyridine-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: 164912634
• Molecular Formula: C35H41N5O4
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.32
• IUPAC Name: tert-butyl (2S)-2-[2-[2-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)c3ccnc(C(C)(C)O)c3)CC4)cc12
• InChI: InChI=1S/C35H41N5O4/c1-21-18-37-31-26(21)16-25(19-38-31)24-14-22-10-13-39(32(41)23-9-11-36-30(17-23)35(5,6)43)20-28(22)27(15-24)29-8-7-12-40(29)33(42)44-34(2,3)4/h9,11,14-19,29,43H,7-8,10,12-13,20H2,1-6H3,(H,37,38)/t29-/m0/s1
• InChIKey: PEEZYNOAWOCNMZ-LJAQVGFWSA-N
• XLogP: 6.43
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-[2-(2-hydroxypropan-2-yl)pyridine-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-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate (CID 164912634) is tert-butyl (2S)-2-[2-[2-(2-hydroxypropan-2-yl)pyridine-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-(2-hydroxypropan-2-yl)pyridine-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-(2-hydroxypropan-2-yl)pyridine-4-carbonyl]-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)c3ccnc(C(C)(C)O)c3)CC4)cc12.

What is the InChIKey of tert-butyl (2S)-2-[2-[2-(2-hydroxypropan-2-yl)pyridine-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 PEEZYNOAWOCNMZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H41N5O4/c1-21-18-37-31-26(21)16-25(19-38-31)24-14-22-10-13-39(32(41)23-9-11-36-30(17-23)35(5,6)43)20-28(22)27(15-24)29-8-7-12-40(29)33(42)44-34(2,3)4/h9,11,14-19,29,43H,7-8,10,12-13,20H2,1-6H3,(H,37,38)/t29-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[2-[2-(2-hydroxypropan-2-yl)pyridine-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-(2-hydroxypropan-2-yl)pyridine-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 595.74 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[2-[2-(2-hydroxypropan-2-yl)pyridine-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 164912634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).