[6-[[1-(azidomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]naphthalen-2-yl]methanol

C24H26N4O3 — CID 139640072

IUPAC[6-[[1-(azidomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]naphthalen-2-yl]methanol
SMILESCOc1cc2c(cc1OC)C(CN=[N+]=[N-])N(Cc1ccc3cc(CO)ccc3c1)CC2
InChIInChI=1S/C24H26N4O3/c1-30-23-11-20-7-8-28(22(13-26-27-25)21(20)12-24(23)31-2)14-16-3-5-19-10-17(15-29)4-6-18(19)9-16/h3-6,9-12,22,29H,7-8,13-15H2,1-2H3
InChIKeyBMHQAYANMNZHBD-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.76
Rot. Bonds7

About [6-[[1-(azidomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]naphthalen-2-yl]methanol

[6-[[1-(azidomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]naphthalen-2-yl]methanol (PubChem CID 139640072) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is [6-[[1-(azidomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]naphthalen-2-yl]methanol.

Molecular Properties

Compound Name[6-[[1-(azidomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]naphthalen-2-yl]methanol
PubChem CID139640072
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name[6-[[1-(azidomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]naphthalen-2-yl]methanol
SMILESCOc1cc2c(cc1OC)C(CN=[N+]=[N-])N(Cc1ccc3cc(CO)ccc3c1)CC2
InChIInChI=1S/C24H26N4O3/c1-30-23-11-20-7-8-28(22(13-26-27-25)21(20)12-24(23)31-2)14-16-3-5-19-10-17(15-29)4-6-18(19)9-16/h3-6,9-12,22,29H,7-8,13-15H2,1-2H3
InChIKeyBMHQAYANMNZHBD-UHFFFAOYSA-N
XLogP4.76
TPSA90.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(1R)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(hydroxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 100956100
2-amino-2-[6-[(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]naphthalen-2-yl]ethanol
CID 139640062
[4-(2-azidoethoxy)-3-methoxyphenyl]methanol
CID 20769149
3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
CID 126591841
1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3100778
[4-(3-azidopropoxy)-3-methoxyphenyl]methanol
CID 107744213
N-[[(1S)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]furan-2-carboxamide
CID 93151307
N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 93148347
(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline
CID 125474157
methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8847361
N-[[6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 42826937
3-chloro-N-[[6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 42826936

Frequently Asked Questions

What is the IUPAC name of [6-[[1-(azidomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]naphthalen-2-yl]methanol?
The IUPAC name of [6-[[1-(azidomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]naphthalen-2-yl]methanol (CID 139640072) is [6-[[1-(azidomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]naphthalen-2-yl]methanol.
What is the SMILES notation for [6-[[1-(azidomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]naphthalen-2-yl]methanol?
The canonical SMILES for [6-[[1-(azidomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]naphthalen-2-yl]methanol is COc1cc2c(cc1OC)C(CN=[N+]=[N-])N(Cc1ccc3cc(CO)ccc3c1)CC2.
What is the InChIKey of [6-[[1-(azidomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]naphthalen-2-yl]methanol?
The InChIKey is BMHQAYANMNZHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-30-23-11-20-7-8-28(22(13-26-27-25)21(20)12-24(23)31-2)14-16-3-5-19-10-17(15-29)4-6-18(19)9-16/h3-6,9-12,22,29H,7-8,13-15H2,1-2H3.
What are the key properties of [6-[[1-(azidomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]naphthalen-2-yl]methanol?
[6-[[1-(azidomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]naphthalen-2-yl]methanol has a molecular weight of 418.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[1-(azidomethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]naphthalen-2-yl]methanol is sourced from PubChem (CID 139640072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).