(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone

C20H23N3O5 — CID 38445815

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cc([N+](=O)[O-])ccc1N(C)C)CC2
InChIInChI=1S/C20H23N3O5/c1-21(2)17-6-5-15(23(25)26)11-16(17)20(24)22-8-7-13-9-18(27-3)19(28-4)10-14(13)12-22/h5-6,9-11H,7-8,12H2,1-4H3
InChIKeyBOMYFQFEFQSIDK-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.88
Rot. Bonds5

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone (PubChem CID 38445815) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone
PubChem CID38445815
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cc([N+](=O)[O-])ccc1N(C)C)CC2
InChIInChI=1S/C20H23N3O5/c1-21(2)17-6-5-15(23(25)26)11-16(17)20(24)22-8-7-13-9-18(27-3)19(28-4)10-14(13)12-22/h5-6,9-11H,7-8,12H2,1-4H3
InChIKeyBOMYFQFEFQSIDK-UHFFFAOYSA-N
XLogP2.88
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone
CID 38209412
(2-bromophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1129388
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 27515137
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[2-(dimethylamino)-5-nitrophenyl]methanone
CID 9272802
N-hydroxy-6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 15675506
(2-chloro-4-fluorophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38209263
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
(2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 18138743
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 110855212

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone (CID 38445815) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone is COc1cc2c(cc1OC)CN(C(=O)c1cc([N+](=O)[O-])ccc1N(C)C)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone?
The InChIKey is BOMYFQFEFQSIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-21(2)17-6-5-15(23(25)26)11-16(17)20(24)22-8-7-13-9-18(27-3)19(28-4)10-14(13)12-22/h5-6,9-11H,7-8,12H2,1-4H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone has a molecular weight of 385.42 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone is sourced from PubChem (CID 38445815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).