[6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone

C28H33N5O4 — CID 170023824

About [6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone

[6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 170023824) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is [6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

• Compound Name: [6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
• PubChem CID: 170023824
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: [6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
• SMILES: COc1c[nH]c2ncc(-c3cc4c(c([C@@H]5COCCN5)c3)CN(C(=O)N3C5CCC3COC5)CC4)cc12
• InChI: InChI=1S/C28H33N5O4/c1-35-26-12-31-27-23(26)10-19(11-30-27)18-8-17-4-6-32(28(34)33-20-2-3-21(33)15-37-14-20)13-24(17)22(9-18)25-16-36-7-5-29-25/h8-12,20-21,25,29H,2-7,13-16H2,1H3,(H,30,31)/t20?,21?,25-/m0/s1
• InChIKey: QDWZQFZPERSSAI-BAWHURIHSA-N
• XLogP: 3.24
• TPSA: 91.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?

The IUPAC name of [6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 170023824) is [6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.

What is the SMILES notation for [6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?

The canonical SMILES for [6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is COc1c[nH]c2ncc(-c3cc4c(c([C@@H]5COCCN5)c3)CN(C(=O)N3C5CCC3COC5)CC4)cc12.

What is the InChIKey of [6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?

The InChIKey is QDWZQFZPERSSAI-BAWHURIHSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-35-26-12-31-27-23(26)10-19(11-30-27)18-8-17-4-6-32(28(34)33-20-2-3-21(33)15-37-14-20)13-24(17)22(9-18)25-16-36-7-5-29-25/h8-12,20-21,25,29H,2-7,13-16H2,1H3,(H,30,31)/t20?,21?,25-/m0/s1.

What are the key properties of [6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?

[6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 503.60 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 170023824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).