6-(1-amino-3-methyliminoprop-1-en-2-yl)-1-[(4S)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-6-yl]-3,4-dihydro-2H-quinoline-7-carbonitrile

C25H27N5O — CID 157198848

About 6-(1-amino-3-methyliminoprop-1-en-2-yl)-1-[(4S)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-6-yl]-3,4-dihydro-2H-quinoline-7-carbonitrile

6-(1-amino-3-methyliminoprop-1-en-2-yl)-1-[(4S)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-6-yl]-3,4-dihydro-2H-quinoline-7-carbonitrile (PubChem CID 157198848) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 6-(1-amino-3-methyliminoprop-1-en-2-yl)-1-[(4S)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-6-yl]-3,4-dihydro-2H-quinoline-7-carbonitrile.

Molecular Properties

• Compound Name: 6-(1-amino-3-methyliminoprop-1-en-2-yl)-1-[(4S)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-6-yl]-3,4-dihydro-2H-quinoline-7-carbonitrile
• PubChem CID: 157198848
• Molecular Formula: C25H27N5O
• Molecular Weight: 413.53 g/mol
• Exact Mass: 413.22
• IUPAC Name: 6-(1-amino-3-methyliminoprop-1-en-2-yl)-1-[(4S)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-6-yl]-3,4-dihydro-2H-quinoline-7-carbonitrile
• SMILES: C/N=C/C(=CN)c1cc2c(cc1C#N)N(c1cccc3c1C[C@H](C)CC(=O)N3)CCC2
• InChI: InChI=1S/C25H27N5O/c1-16-9-21-22(29-25(31)10-16)6-3-7-23(21)30-8-4-5-17-11-20(19(14-27)15-28-2)18(13-26)12-24(17)30/h3,6-7,11-12,14-16H,4-5,8-10,27H2,1-2H3,(H,29,31)/b19-14?,28-15+/t16-/m0/s1
• InChIKey: RUERWKSOIKTEFZ-XGZDVEFOSA-N
• XLogP: 4.16
• TPSA: 94.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.53
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-3-methyliminoprop-1-en-2-yl)-1-[(4S)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-6-yl]-3,4-dihydro-2H-quinoline-7-carbonitrile?

The IUPAC name of 6-(1-amino-3-methyliminoprop-1-en-2-yl)-1-[(4S)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-6-yl]-3,4-dihydro-2H-quinoline-7-carbonitrile (CID 157198848) is 6-(1-amino-3-methyliminoprop-1-en-2-yl)-1-[(4S)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-6-yl]-3,4-dihydro-2H-quinoline-7-carbonitrile.

What is the SMILES notation for 6-(1-amino-3-methyliminoprop-1-en-2-yl)-1-[(4S)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-6-yl]-3,4-dihydro-2H-quinoline-7-carbonitrile?

The canonical SMILES for 6-(1-amino-3-methyliminoprop-1-en-2-yl)-1-[(4S)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-6-yl]-3,4-dihydro-2H-quinoline-7-carbonitrile is C/N=C/C(=CN)c1cc2c(cc1C#N)N(c1cccc3c1C[C@H](C)CC(=O)N3)CCC2.

What is the InChIKey of 6-(1-amino-3-methyliminoprop-1-en-2-yl)-1-[(4S)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-6-yl]-3,4-dihydro-2H-quinoline-7-carbonitrile?

The InChIKey is RUERWKSOIKTEFZ-XGZDVEFOSA-N. The full InChI is InChI=1S/C25H27N5O/c1-16-9-21-22(29-25(31)10-16)6-3-7-23(21)30-8-4-5-17-11-20(19(14-27)15-28-2)18(13-26)12-24(17)30/h3,6-7,11-12,14-16H,4-5,8-10,27H2,1-2H3,(H,29,31)/b19-14?,28-15+/t16-/m0/s1.

What are the key properties of 6-(1-amino-3-methyliminoprop-1-en-2-yl)-1-[(4S)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-6-yl]-3,4-dihydro-2H-quinoline-7-carbonitrile?

6-(1-amino-3-methyliminoprop-1-en-2-yl)-1-[(4S)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-6-yl]-3,4-dihydro-2H-quinoline-7-carbonitrile has a molecular weight of 413.53 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-amino-3-methyliminoprop-1-en-2-yl)-1-[(4S)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-6-yl]-3,4-dihydro-2H-quinoline-7-carbonitrile is sourced from PubChem (CID 157198848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).