[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone

C27H31N5O2 — CID 170022507

About [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone

[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone (PubChem CID 170022507) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone.

Molecular Properties

• Compound Name: [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone
• PubChem CID: 170022507
• Molecular Formula: C27H31N5O2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.25
• IUPAC Name: [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone
• SMILES: Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(C(=O)N3CC5CC(C3)O5)CC4)cc12
• InChI: InChI=1S/C27H31N5O2/c1-16-11-29-26-22(16)9-19(12-30-26)18-7-17-4-6-31(27(33)32-13-20-10-21(14-32)34-20)15-24(17)23(8-18)25-3-2-5-28-25/h7-9,11-12,20-21,25,28H,2-6,10,13-15H2,1H3,(H,29,30)/t20?,21?,25-/m0/s1
• InChIKey: WAEGAFTUPNDTLQ-BAWHURIHSA-N
• XLogP: 3.91
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone?

The IUPAC name of [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone (CID 170022507) is [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone.

What is the SMILES notation for [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone?

The canonical SMILES for [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5)c3)CN(C(=O)N3CC5CC(C3)O5)CC4)cc12.

What is the InChIKey of [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone?

The InChIKey is WAEGAFTUPNDTLQ-BAWHURIHSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-16-11-29-26-22(16)9-19(12-30-26)18-7-17-4-6-31(27(33)32-13-20-10-21(14-32)34-20)15-24(17)23(8-18)25-3-2-5-28-25/h7-9,11-12,20-21,25,28H,2-6,10,13-15H2,1H3,(H,29,30)/t20?,21?,25-/m0/s1.

What are the key properties of [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone?

[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone has a molecular weight of 457.58 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone is sourced from PubChem (CID 170022507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).