(NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine

C20H28N4O3 — CID 137007072

IUPAC(NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine
SMILESCOc1cc2c(cc1OC)CN(CCCCCn1ccnc1/C=N/O)CC2
InChIInChI=1S/C20H28N4O3/c1-26-18-12-16-6-10-23(15-17(16)13-19(18)27-2)8-4-3-5-9-24-11-7-21-20(24)14-22-25/h7,11-14,25H,3-6,8-10,15H2,1-2H3/b22-14+
InChIKeyZGJZYTYSLCFKNA-HYARGMPZSA-N
MW372.47 g/mol
LogP2.94
Rot. Bonds9

About (NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine

(NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine (PubChem CID 137007072) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is (NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine
PubChem CID137007072
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine
SMILESCOc1cc2c(cc1OC)CN(CCCCCn1ccnc1/C=N/O)CC2
InChIInChI=1S/C20H28N4O3/c1-26-18-12-16-6-10-23(15-17(16)13-19(18)27-2)8-4-3-5-9-24-11-7-21-20(24)14-22-25/h7,11-14,25H,3-6,8-10,15H2,1-2H3/b22-14+
InChIKeyZGJZYTYSLCFKNA-HYARGMPZSA-N
XLogP2.94
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801127
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
7-methoxy-2-(3-sulfanylpropyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 175409105
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl-trimethylsilane
CID 10085031
2-[4-(6-(18F)fluoropyrrolo[2,3-b]pyridin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 151129274
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 162476741
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]prop-2-en-1-amine
CID 62573756
2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 63028126
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-morpholin-4-ylpropan-1-one
CID 75488987
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dipropylpropanamide
CID 109031254

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine (CID 137007072) is (NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine is COc1cc2c(cc1OC)CN(CCCCCn1ccnc1/C=N/O)CC2.
What is the InChIKey of (NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine?
The InChIKey is ZGJZYTYSLCFKNA-HYARGMPZSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-26-18-12-16-6-10-23(15-17(16)13-19(18)27-2)8-4-3-5-9-24-11-7-21-20(24)14-22-25/h7,11-14,25H,3-6,8-10,15H2,1-2H3/b22-14+.
What are the key properties of (NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine?
(NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine has a molecular weight of 372.47 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 137007072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).