[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone

C27H30ClN5O3 — CID 170021509

About [6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone

[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone (PubChem CID 170021509) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is [6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone.

Molecular Properties

• Compound Name: [6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone
• PubChem CID: 170021509
• Molecular Formula: C27H30ClN5O3
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.20
• IUPAC Name: [6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone
• SMILES: O=C(N1CCc2cc(-c3cnc4[nH]cc(Cl)c4c3)cc(C3COCCN3)c2C1)N1CC2CCC1CO2
• InChI: InChI=1S/C27H30ClN5O3/c28-24-11-31-26-22(24)9-18(10-30-26)17-7-16-3-5-32(27(34)33-12-20-2-1-19(33)14-36-20)13-23(16)21(8-17)25-15-35-6-4-29-25/h7-11,19-20,25,29H,1-6,12-15H2,(H,30,31)
• InChIKey: NRYMRWOGILOUPP-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone?

The IUPAC name of [6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone (CID 170021509) is [6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone.

What is the SMILES notation for [6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone?

The canonical SMILES for [6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone is O=C(N1CCc2cc(-c3cnc4[nH]cc(Cl)c4c3)cc(C3COCCN3)c2C1)N1CC2CCC1CO2.

What is the InChIKey of [6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone?

The InChIKey is NRYMRWOGILOUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c28-24-11-31-26-22(24)9-18(10-30-26)17-7-16-3-5-32(27(34)33-12-20-2-1-19(33)14-36-20)13-23(16)21(8-17)25-15-35-6-4-29-25/h7-11,19-20,25,29H,1-6,12-15H2,(H,30,31).

What are the key properties of [6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone?

[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone has a molecular weight of 508.02 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone is sourced from PubChem (CID 170021509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).