(6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(3S)-2-(5-methyl-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde

C50H44N4O7 — CID 160501151

About (6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(3S)-2-(5-methyl-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde

(6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(3S)-2-(5-methyl-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde (PubChem CID 160501151) has the molecular formula C50H44N4O7 and a molecular weight of 812.92 g/mol. Its IUPAC name is (6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(3S)-2-(5-methyl-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde.

Molecular Properties

• Compound Name: (6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(3S)-2-(5-methyl-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
• PubChem CID: 160501151
• Molecular Formula: C50H44N4O7
• Molecular Weight: 812.92 g/mol
• Exact Mass: 812.32
• IUPAC Name: (6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(3S)-2-(5-methyl-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
• SMILES: Cc1cc(C(=O)N2Cc3ccccc3C[C@H]2C=O)c([N+](=O)[O-])cc1OCc1ccccc1.Cc1cc2c(cc1OCc1ccccc1)N=C[C@@H]1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C25H22N2O5.C25H22N2O2/c1-17-11-22(23(27(30)31)13-24(17)32-16-18-7-3-2-4-8-18)25(29)26-14-20-10-6-5-9-19(20)12-21(26)15-28;1-17-11-22-23(13-24(17)29-16-18-7-3-2-4-8-18)26-14-21-12-19-9-5-6-10-20(19)15-27(21)25(22)28/h2-11,13,15,21H,12,14,16H2,1H3;2-11,13-14,21H,12,15-16H2,1H3/t2*21-/m00/s1
• InChIKey: QRUJQVOTADXQDU-WBWGXLNPSA-N
• XLogP: 9.11
• TPSA: 131.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.92
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(3S)-2-(5-methyl-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde?

The IUPAC name of (6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(3S)-2-(5-methyl-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde (CID 160501151) is (6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(3S)-2-(5-methyl-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde.

What is the SMILES notation for (6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(3S)-2-(5-methyl-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde?

The canonical SMILES for (6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(3S)-2-(5-methyl-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde is Cc1cc(C(=O)N2Cc3ccccc3C[C@H]2C=O)c([N+](=O)[O-])cc1OCc1ccccc1.Cc1cc2c(cc1OCc1ccccc1)N=C[C@@H]1Cc3ccccc3CN1C2=O.

What is the InChIKey of (6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(3S)-2-(5-methyl-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde?

The InChIKey is QRUJQVOTADXQDU-WBWGXLNPSA-N. The full InChI is InChI=1S/C25H22N2O5.C25H22N2O2/c1-17-11-22(23(27(30)31)13-24(17)32-16-18-7-3-2-4-8-18)25(29)26-14-20-10-6-5-9-19(20)12-21(26)15-28;1-17-11-22-23(13-24(17)29-16-18-7-3-2-4-8-18)26-14-21-12-19-9-5-6-10-20(19)15-27(21)25(22)28/h2-11,13,15,21H,12,14,16H2,1H3;2-11,13-14,21H,12,15-16H2,1H3/t2*21-/m00/s1.

What are the key properties of (6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(3S)-2-(5-methyl-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde?

(6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(3S)-2-(5-methyl-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde has a molecular weight of 812.92 g/mol, XLogP of 9.11, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methyl-3-phenylmethoxy-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one;(3S)-2-(5-methyl-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde is sourced from PubChem (CID 160501151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).