N-[4-nitro-2,6-di(propan-2-yl)phenyl]-2-octanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C30H41N3O4 — CID 68711069

About N-[4-nitro-2,6-di(propan-2-yl)phenyl]-2-octanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-[4-nitro-2,6-di(propan-2-yl)phenyl]-2-octanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 68711069) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is N-[4-nitro-2,6-di(propan-2-yl)phenyl]-2-octanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-nitro-2,6-di(propan-2-yl)phenyl]-2-octanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
• PubChem CID: 68711069
• Molecular Formula: C30H41N3O4
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.31
• IUPAC Name: N-[4-nitro-2,6-di(propan-2-yl)phenyl]-2-octanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
• SMILES: CCCCCCCC(=O)N1CCc2ccccc2C1C(=O)Nc1c(C(C)C)cc([N+](=O)[O-])cc1C(C)C
• InChI: InChI=1S/C30H41N3O4/c1-6-7-8-9-10-15-27(34)32-17-16-22-13-11-12-14-24(22)29(32)30(35)31-28-25(20(2)3)18-23(33(36)37)19-26(28)21(4)5/h11-14,18-21,29H,6-10,15-17H2,1-5H3,(H,31,35)
• InChIKey: NRYSNFKJOIPZAD-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[4-nitro-2,6-di(propan-2-yl)phenyl]-2-octanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The IUPAC name of N-[4-nitro-2,6-di(propan-2-yl)phenyl]-2-octanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 68711069) is N-[4-nitro-2,6-di(propan-2-yl)phenyl]-2-octanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

What is the SMILES notation for N-[4-nitro-2,6-di(propan-2-yl)phenyl]-2-octanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The canonical SMILES for N-[4-nitro-2,6-di(propan-2-yl)phenyl]-2-octanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCCCCCCC(=O)N1CCc2ccccc2C1C(=O)Nc1c(C(C)C)cc([N+](=O)[O-])cc1C(C)C.

What is the InChIKey of N-[4-nitro-2,6-di(propan-2-yl)phenyl]-2-octanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The InChIKey is NRYSNFKJOIPZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-6-7-8-9-10-15-27(34)32-17-16-22-13-11-12-14-24(22)29(32)30(35)31-28-25(20(2)3)18-23(33(36)37)19-26(28)21(4)5/h11-14,18-21,29H,6-10,15-17H2,1-5H3,(H,31,35).

What are the key properties of N-[4-nitro-2,6-di(propan-2-yl)phenyl]-2-octanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

N-[4-nitro-2,6-di(propan-2-yl)phenyl]-2-octanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 507.68 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-nitro-2,6-di(propan-2-yl)phenyl]-2-octanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 68711069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).