6,7-dimethoxy-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline

C16H17N3O4 — CID 4972923

IUPAC6,7-dimethoxy-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(c1ncccc1[N+](=O)[O-])CC2
InChIInChI=1S/C16H17N3O4/c1-22-14-8-11-5-7-18(10-12(11)9-15(14)23-2)16-13(19(20)21)4-3-6-17-16/h3-4,6,8-9H,5,7,10H2,1-2H3
InChIKeyCTHUZLIUSZTHMB-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.57
Rot. Bonds4

About 6,7-dimethoxy-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 4972923) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
PubChem CID4972923
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name6,7-dimethoxy-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(c1ncccc1[N+](=O)[O-])CC2
InChIInChI=1S/C16H17N3O4/c1-22-14-8-11-5-7-18(10-12(11)9-15(14)23-2)16-13(19(20)21)4-3-6-17-16/h3-4,6,8-9H,5,7,10H2,1-2H3
InChIKeyCTHUZLIUSZTHMB-UHFFFAOYSA-N
XLogP2.57
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline (CID 4972923) is 6,7-dimethoxy-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(c1ncccc1[N+](=O)[O-])CC2.
What is the InChIKey of 6,7-dimethoxy-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is CTHUZLIUSZTHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-22-14-8-11-5-7-18(10-12(11)9-15(14)23-2)16-13(19(20)21)4-3-6-17-16/h3-4,6,8-9H,5,7,10H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 315.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 4972923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).