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

C29H37N5O3 — CID 168973266

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

(4-methoxy-2,2-dimethylpyrrolidin-1-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 168973266) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is (4-methoxy-2,2-dimethylpyrrolidin-1-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: (4-methoxy-2,2-dimethylpyrrolidin-1-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 168973266
• Molecular Formula: C29H37N5O3
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.29
• IUPAC Name: (4-methoxy-2,2-dimethylpyrrolidin-1-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: COC1CN(C(=O)N2CCc3cc(-c4cnc5[nH]cc(C)c5c4)cc([C@@H]4COCCN4)c3C2)C(C)(C)C1
• InChI: InChI=1S/C29H37N5O3/c1-18-13-31-27-23(18)11-21(14-32-27)20-9-19-5-7-33(28(35)34-15-22(36-4)12-29(34,2)3)16-25(19)24(10-20)26-17-37-8-6-30-26/h9-11,13-14,22,26,30H,5-8,12,15-17H2,1-4H3,(H,31,32)/t22?,26-/m0/s1
• InChIKey: AXLUPVNMJLMKSX-XGCAABAXSA-N
• XLogP: 4.18
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4-methoxy-2,2-dimethylpyrrolidin-1-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 168973266) is (4-methoxy-2,2-dimethylpyrrolidin-1-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

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

The canonical SMILES for (4-methoxy-2,2-dimethylpyrrolidin-1-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COC1CN(C(=O)N2CCc3cc(-c4cnc5[nH]cc(C)c5c4)cc([C@@H]4COCCN4)c3C2)C(C)(C)C1.

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

The InChIKey is AXLUPVNMJLMKSX-XGCAABAXSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-18-13-31-27-23(18)11-21(14-32-27)20-9-19-5-7-33(28(35)34-15-22(36-4)12-29(34,2)3)16-25(19)24(10-20)26-17-37-8-6-30-26/h9-11,13-14,22,26,30H,5-8,12,15-17H2,1-4H3,(H,31,32)/t22?,26-/m0/s1.

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

(4-methoxy-2,2-dimethylpyrrolidin-1-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 503.65 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxy-2,2-dimethylpyrrolidin-1-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 168973266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).