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

C32H38ClN5O5 — CID 177072494

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

tert-butyl (3R)-3-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (PubChem CID 177072494) has the molecular formula C32H38ClN5O5 and a molecular weight of 608.14 g/mol. Its IUPAC name is tert-butyl (3R)-3-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxa-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-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
• PubChem CID: 177072494
• Molecular Formula: C32H38ClN5O5
• Molecular Weight: 608.14 g/mol
• Exact Mass: 607.26
• IUPAC Name: tert-butyl (3R)-3-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCOC[C@H]1c1cc(-c2cnc3[nH]cc(Cl)c3c2)cc2c1CN(C(=O)N1CC3CCC(C1)O3)CC2
• InChI: InChI=1S/C32H38ClN5O5/c1-32(2,3)43-31(40)38-8-9-41-18-28(38)24-11-20(21-12-25-27(33)14-35-29(25)34-13-21)10-19-6-7-36(17-26(19)24)30(39)37-15-22-4-5-23(16-37)42-22/h10-14,22-23,28H,4-9,15-18H2,1-3H3,(H,34,35)/t22?,23?,28-/m0/s1
• InChIKey: SIJXYDZDXUPVRF-BSYJTBJZSA-N
• XLogP: 5.53
• TPSA: 100.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.14
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxa-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-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate (CID 177072494) is tert-butyl (3R)-3-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxa-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-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxa-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-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@H]1c1cc(-c2cnc3[nH]cc(Cl)c3c2)cc2c1CN(C(=O)N1CC3CCC(C1)O3)CC2.

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

The InChIKey is SIJXYDZDXUPVRF-BSYJTBJZSA-N. The full InChI is InChI=1S/C32H38ClN5O5/c1-32(2,3)43-31(40)38-8-9-41-18-28(38)24-11-20(21-12-25-27(33)14-35-29(25)34-13-21)10-19-6-7-36(17-26(19)24)30(39)37-15-22-4-5-23(16-37)42-22/h10-14,22-23,28H,4-9,15-18H2,1-3H3,(H,34,35)/t22?,23?,28-/m0/s1.

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

tert-butyl (3R)-3-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate has a molecular weight of 608.14 g/mol, XLogP of 5.53, 2 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-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate is sourced from PubChem (CID 177072494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).