2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-3-one

C27H34N4O2 — CID 53304118

About 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-3-one

2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 53304118) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 53304118
• Molecular Formula: C27H34N4O2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.27
• IUPAC Name: 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
• SMILES: CO[C@@H]1CCN(c2cc3c(cn2)C(=O)N(Cc2ccc4c(c2)CCN(C2CCC2)CC4)C3)C1
• InChI: InChI=1S/C27H34N4O2/c1-33-24-9-12-30(18-24)26-14-22-17-31(27(32)25(22)15-28-26)16-19-5-6-20-7-10-29(23-3-2-4-23)11-8-21(20)13-19/h5-6,13-15,23-24H,2-4,7-12,16-18H2,1H3/t24-/m1/s1
• InChIKey: YGGIDOPPDDDWAZ-XMMPIXPASA-N
• XLogP: 3.42
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 53304118) is 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-3-one.

What is the SMILES notation for 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The canonical SMILES for 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-3-one is CO[C@@H]1CCN(c2cc3c(cn2)C(=O)N(Cc2ccc4c(c2)CCN(C2CCC2)CC4)C3)C1.

What is the InChIKey of 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The InChIKey is YGGIDOPPDDDWAZ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N4O2/c1-33-24-9-12-30(18-24)26-14-22-17-31(27(32)25(22)15-28-26)16-19-5-6-20-7-10-29(23-3-2-4-23)11-8-21(20)13-19/h5-6,13-15,23-24H,2-4,7-12,16-18H2,1H3/t24-/m1/s1.

What are the key properties of 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?

2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 446.60 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 53304118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).