Cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate

C₃₁H₄₂N₄O₄ — CID 139566881

About Cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate

Cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate (PubChem CID 139566881) has the molecular formula C₃₁H₄₂N₄O₄ and a molecular weight of 534.70 g/mol. Its IUPAC name is cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: Cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate
• PubChem CID: 139566881
• Molecular Formula: C₃₁H₄₂N₄O₄
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.32
• IUPAC Name: cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate
• SMILES: Cc1cc(C2=Nc3cc(CNC(C(=O)OC4CCCC4)[C@@H](C)C=O)ccc3CCC2CCN(C)C)c[nH]c1=O
• InChI: InChI=1S/C31H42N4O4/c1-20-15-25(18-33-30(20)37)29-24(13-14-35(3)4)12-11-23-10-9-22(16-27(23)34-29)17-32-28(21(2)19-36)31(38)39-26-7-5-6-8-26/h9-10,15-16,18-19,21,24,26,28,32H,5-8,11-14,17H2,1-4H3,(H,33,37)/t21-,24?,28?/m0/s1
• InChIKey: HNBHXDWWIZCARI-NWXIOREVSA-N
• XLogP: 4.10
• TPSA: 103.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate?

The IUPAC name of Cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate (CID 139566881) is cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate.

What is the SMILES notation for Cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate?

The canonical SMILES for Cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate is Cc1cc(C2=Nc3cc(CNC(C(=O)OC4CCCC4)[C@@H](C)C=O)ccc3CCC2CCN(C)C)c[nH]c1=O.

What is the InChIKey of Cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate?

The InChIKey is HNBHXDWWIZCARI-NWXIOREVSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-20-15-25(18-33-30(20)37)29-24(13-14-35(3)4)12-11-23-10-9-22(16-27(23)34-29)17-32-28(21(2)19-36)31(38)39-26-7-5-6-8-26/h9-10,15-16,18-19,21,24,26,28,32H,5-8,11-14,17H2,1-4H3,(H,33,37)/t21-,24?,28?/m0/s1.

What are the key properties of Cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate?

Cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate has a molecular weight of 534.70 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Cyclopentyl (3R)-2-[[3-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)-4,5-dihydro-3H-1-benzazepin-8-yl]methylamino]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 139566881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139566881 — identifiers, structure, computed properties (public domain)

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