(1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C28H31N3O7 — CID 122202725

About (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 122202725) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 122202725
• Molecular Formula: C28H31N3O7
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.22
• IUPAC Name: (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1ccc(CCNC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC
• InChI: InChI=1S/C28H31N3O7/c1-35-23-9-8-18(14-24(23)36-2)10-12-29-28(32)30-13-11-19-16-25(37-3)26(38-4)17-22(19)27(30)20-6-5-7-21(15-20)31(33)34/h5-9,14-17,27H,10-13H2,1-4H3,(H,29,32)/t27-/m0/s1
• InChIKey: XGISNJTVAIKNEQ-MHZLTWQESA-N
• XLogP: 4.53
• TPSA: 112.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 122202725) is (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc(CCNC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC.

What is the InChIKey of (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is XGISNJTVAIKNEQ-MHZLTWQESA-N. The full InChI is InChI=1S/C28H31N3O7/c1-35-23-9-8-18(14-24(23)36-2)10-12-29-28(32)30-13-11-19-16-25(37-3)26(38-4)17-22(19)27(30)20-6-5-7-21(15-20)31(33)34/h5-9,14-17,27H,10-13H2,1-4H3,(H,29,32)/t27-/m0/s1.

What are the key properties of (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

(1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 122202725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).