(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate

C48H58N4O9 — CID 158008776

IUPAC(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)OC1CCCc2ccc(N)cc21.COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)C(OC(C)=O)CCC3)CC2.COc1cc2c(cc1OC)CN(C=O)CC2
InChIInChI=1S/C24H28N2O4.C12H15NO3.C12H15NO2/c1-16(27)30-22-6-4-5-17-7-8-20(13-21(17)22)25-15-26-10-9-18-11-23(28-2)24(29-3)12-19(18)14-26;1-15-11-5-9-3-4-13(8-14)7-10(9)6-12(11)16-2;1-8(14)15-12-4-2-3-9-5-6-10(13)7-11(9)12/h7-8,11-13,15,22H,4-6,9-10,14H2,1-3H3;5-6,8H,3-4,7H2,1-2H3;5-7,12H,2-4,13H2,1H3/b25-15+;;
InChIKeyFEPXMSUWSCHEQN-NHLDBBKOSA-N
MW835.01 g/mol
LogP7.79
Rot. Bonds9

About (7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate

(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate (PubChem CID 158008776) has the molecular formula C48H58N4O9 and a molecular weight of 835.01 g/mol. Its IUPAC name is (7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
PubChem CID158008776
Molecular FormulaC48H58N4O9
Molecular Weight835.01 g/mol
Exact Mass834.42
IUPAC Name(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)OC1CCCc2ccc(N)cc21.COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)C(OC(C)=O)CCC3)CC2.COc1cc2c(cc1OC)CN(C=O)CC2
InChIInChI=1S/C24H28N2O4.C12H15NO3.C12H15NO2/c1-16(27)30-22-6-4-5-17-7-8-20(13-21(17)22)25-15-26-10-9-18-11-23(28-2)24(29-3)12-19(18)14-26;1-15-11-5-9-3-4-13(8-14)7-10(9)6-12(11)16-2;1-8(14)15-12-4-2-3-9-5-6-10(13)7-11(9)12/h7-8,11-13,15,22H,4-6,9-10,14H2,1-3H3;5-6,8H,3-4,7H2,1-2H3;5-7,12H,2-4,13H2,1H3/b25-15+;;
InChIKeyFEPXMSUWSCHEQN-NHLDBBKOSA-N
XLogP7.79
TPSA151.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.01
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate with MolForge

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Related Compounds

7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 15496948
4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline
CID 10041227
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 10334860
7,8-dimethoxy-5-phenylsulfanyl-1,3,4,5-tetrahydro-2-benzazepine-2-carbaldehyde
CID 11405173
5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11086211
(8R)-8-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-amine
CID 129395359
1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea
CID 44565509
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1-methoxy-3-methylbutan-2-yl)methanimine
CID 85215392
7-amino-1,2,3,4-tetrahydronaphthalen-1-ol
CID 15840809
cis-(1R,2S)-2-amino-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclopentane-1-carboxamide
CID 124689815
(3-aminopyrazin-2-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38209894
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 35104816

Frequently Asked Questions

What is the IUPAC name of (7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The IUPAC name of (7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate (CID 158008776) is (7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate.
What is the SMILES notation for (7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The canonical SMILES for (7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate is CC(=O)OC1CCCc2ccc(N)cc21.COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)C(OC(C)=O)CCC3)CC2.COc1cc2c(cc1OC)CN(C=O)CC2.
What is the InChIKey of (7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
The InChIKey is FEPXMSUWSCHEQN-NHLDBBKOSA-N. The full InChI is InChI=1S/C24H28N2O4.C12H15NO3.C12H15NO2/c1-16(27)30-22-6-4-5-17-7-8-20(13-21(17)22)25-15-26-10-9-18-11-23(28-2)24(29-3)12-19(18)14-26;1-15-11-5-9-3-4-13(8-14)7-10(9)6-12(11)16-2;1-8(14)15-12-4-2-3-9-5-6-10(13)7-11(9)12/h7-8,11-13,15,22H,4-6,9-10,14H2,1-3H3;5-6,8H,3-4,7H2,1-2H3;5-7,12H,2-4,13H2,1H3/b25-15+;;.
What are the key properties of (7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate?
(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate has a molecular weight of 835.01 g/mol, XLogP of 7.79, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-1,2,3,4-tetrahydronaphthalen-1-yl) acetate;6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[7-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylideneamino]-1,2,3,4-tetrahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 158008776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).