(E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine

C33H40N2O — CID 142933380

IUPAC(E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine
SMILESCC/C=C(/NCC/C(C)=C/c1ccccc1)c1ccccc1CN1CCc2ccc(OC)cc2C1C
InChIInChI=1S/C33H40N2O/c1-5-11-33(34-20-18-25(2)22-27-12-7-6-8-13-27)31-15-10-9-14-29(31)24-35-21-19-28-16-17-30(36-4)23-32(28)26(35)3/h6-17,22-23,26,34H,5,18-21,24H2,1-4H3/b25-22+,33-11+
InChIKeyHBBMLGOXXDDTDP-HNFOXCJUSA-N
MW480.70 g/mol
LogP7.65
Rot. Bonds10

About (E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine

(E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine (PubChem CID 142933380) has the molecular formula C33H40N2O and a molecular weight of 480.70 g/mol. Its IUPAC name is (E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine
PubChem CID142933380
Molecular FormulaC33H40N2O
Molecular Weight480.70 g/mol
Exact Mass480.31
IUPAC Name(E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine
SMILESCC/C=C(/NCC/C(C)=C/c1ccccc1)c1ccccc1CN1CCc2ccc(OC)cc2C1C
InChIInChI=1S/C33H40N2O/c1-5-11-33(34-20-18-25(2)22-27-12-7-6-8-13-27)31-15-10-9-14-29(31)24-35-21-19-28-16-17-30(36-4)23-32(28)26(35)3/h6-17,22-23,26,34H,5,18-21,24H2,1-4H3/b25-22+,33-11+
InChIKeyHBBMLGOXXDDTDP-HNFOXCJUSA-N
XLogP7.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-fluorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 69179698
2-[(1-ethyl-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbut-3-enyl)benzamide
CID 74061422
1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenoxyethanone
CID 110289217
2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 86959144
1-[2-[[1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]-2-methylpropan-1-one
CID 141355322
2-[(7-hydroxy-1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-phenylbutyl)benzamide
CID 23544196
(2-bromophenyl)-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289200
(2-fluorophenyl)-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289197
2-benzylsulfonyl-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110289267
3-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 124751477
2-[[(2R)-2-hydroxypropyl]amino]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396479
4-benzyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
CID 14039984

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine?
The IUPAC name of (E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine (CID 142933380) is (E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine.
What is the SMILES notation for (E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine?
The canonical SMILES for (E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine is CC/C=C(/NCC/C(C)=C/c1ccccc1)c1ccccc1CN1CCc2ccc(OC)cc2C1C.
What is the InChIKey of (E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine?
The InChIKey is HBBMLGOXXDDTDP-HNFOXCJUSA-N. The full InChI is InChI=1S/C33H40N2O/c1-5-11-33(34-20-18-25(2)22-27-12-7-6-8-13-27)31-15-10-9-14-29(31)24-35-21-19-28-16-17-30(36-4)23-32(28)26(35)3/h6-17,22-23,26,34H,5,18-21,24H2,1-4H3/b25-22+,33-11+.
What are the key properties of (E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine?
(E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine has a molecular weight of 480.70 g/mol, XLogP of 7.65, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-1-[2-[(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]but-1-enyl]-3-methyl-4-phenylbut-3-en-1-amine is sourced from PubChem (CID 142933380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).