2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile

C29H27N5O3 — CID 98624245

About 2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile

2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile (PubChem CID 98624245) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
• PubChem CID: 98624245
• Molecular Formula: C29H27N5O3
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.21
• IUPAC Name: 2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile
• SMILES: N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCc4ccccc4C3)[C@@H]2C1
• InChI: InChI=1S/C29H27N5O3/c30-17-21-6-3-4-8-26(21)31-13-14-33-27-10-9-24(34(36)37)15-23(27)16-25(28(33)19-31)29(35)32-12-11-20-5-1-2-7-22(20)18-32/h1-10,15,25,28H,11-14,16,18-19H2/t25-,28+/m1/s1
• InChIKey: PCHVUJJRXDWRMS-NAKRPHOHSA-N
• XLogP: 3.92
• TPSA: 93.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile?

The IUPAC name of 2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile (CID 98624245) is 2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile.

What is the SMILES notation for 2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile?

The canonical SMILES for 2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile is N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCc4ccccc4C3)[C@@H]2C1.

What is the InChIKey of 2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile?

The InChIKey is PCHVUJJRXDWRMS-NAKRPHOHSA-N. The full InChI is InChI=1S/C29H27N5O3/c30-17-21-6-3-4-8-26(21)31-13-14-33-27-10-9-24(34(36)37)15-23(27)16-25(28(33)19-31)29(35)32-12-11-20-5-1-2-7-22(20)18-32/h1-10,15,25,28H,11-14,16,18-19H2/t25-,28+/m1/s1.

What are the key properties of 2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile?

2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile has a molecular weight of 493.57 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4aR,5R)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]benzonitrile is sourced from PubChem (CID 98624245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).