tert-butyl (3R)-3-[6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxo-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate

C35H42ClN5O5 — CID 168973251

About tert-butyl (3R)-3-[6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxo-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate

tert-butyl (3R)-3-[6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxo-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (PubChem CID 168973251) has the molecular formula C35H42ClN5O5 and a molecular weight of 648.20 g/mol. Its IUPAC name is tert-butyl (3R)-3-[6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxo-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxo-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
• PubChem CID: 168973251
• Molecular Formula: C35H42ClN5O5
• Molecular Weight: 648.20 g/mol
• Exact Mass: 647.29
• IUPAC Name: tert-butyl (3R)-3-[6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxo-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
• SMILES: CCc1c(Cl)[nH]c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)N3CC5CCC(C3)C5=O)CC4)cc12
• InChI: InChI=1S/C35H42ClN5O5/c1-5-25-27-14-24(15-37-32(27)38-31(25)36)23-12-20-8-9-39(33(43)40-16-21-6-7-22(17-40)30(21)42)18-28(20)26(13-23)29-19-45-11-10-41(29)34(44)46-35(2,3)4/h12-15,21-22,29H,5-11,16-19H2,1-4H3,(H,37,38)/t21?,22?,29-/m0/s1
• InChIKey: JIRSJEYKBYJKAS-NRVWMRPUSA-N
• XLogP: 6.14
• TPSA: 108.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.20
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxo-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxo-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (CID 168973251) is tert-butyl (3R)-3-[6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxo-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxo-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxo-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is CCc1c(Cl)[nH]c2ncc(-c3cc4c(c([C@@H]5COCCN5C(=O)OC(C)(C)C)c3)CN(C(=O)N3CC5CCC(C3)C5=O)CC4)cc12.

What is the InChIKey of tert-butyl (3R)-3-[6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxo-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

The InChIKey is JIRSJEYKBYJKAS-NRVWMRPUSA-N. The full InChI is InChI=1S/C35H42ClN5O5/c1-5-25-27-14-24(15-37-32(27)38-31(25)36)23-12-20-8-9-39(33(43)40-16-21-6-7-22(17-40)30(21)42)18-28(20)26(13-23)29-19-45-11-10-41(29)34(44)46-35(2,3)4/h12-15,21-22,29H,5-11,16-19H2,1-4H3,(H,37,38)/t21?,22?,29-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxo-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate?

tert-butyl (3R)-3-[6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxo-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate has a molecular weight of 648.20 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[6-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxo-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is sourced from PubChem (CID 168973251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).