(E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C30H40N2O4 — CID 40823536

IUPAC(E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H40N2O4/c1-5-31(6-2)24-14-12-23(13-15-24)29-25-9-7-8-18-30(25,34)19-20-32(29)28(33)17-11-22-10-16-26(35-3)27(21-22)36-4/h10-17,21,25,29,34H,5-9,18-20H2,1-4H3/b17-11+/t25-,29+,30+/m1/s1
InChIKeyJUVWKLNEQWVVNU-RAQZVVLTSA-N
MW492.66 g/mol
LogP5.46
Rot. Bonds8

About (E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

(E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 40823536) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is (E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID40823536
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name(E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H40N2O4/c1-5-31(6-2)24-14-12-23(13-15-24)29-25-9-7-8-18-30(25,34)19-20-32(29)28(33)17-11-22-10-16-26(35-3)27(21-22)36-4/h10-17,21,25,29,34H,5-9,18-20H2,1-4H3/b17-11+/t25-,29+,30+/m1/s1
InChIKeyJUVWKLNEQWVVNU-RAQZVVLTSA-N
XLogP5.46
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 26915289
(E)-1-[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 29020577
3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one
CID 171157764
(E)-1-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6568706
1-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 171141081
(E)-1-[(1R,4aR,8aR)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 6570251
(E)-1-[(1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 127254171
(E)-1-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 40907188
methyl (1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 6570275
1-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
CID 5132170
1-[4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3449763
[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2-methoxyphenyl)methanone
CID 6568864

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 40823536) is (E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is JUVWKLNEQWVVNU-RAQZVVLTSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-5-31(6-2)24-14-12-23(13-15-24)29-25-9-7-8-18-30(25,34)19-20-32(29)28(33)17-11-22-10-16-26(35-3)27(21-22)36-4/h10-17,21,25,29,34H,5-9,18-20H2,1-4H3/b17-11+/t25-,29+,30+/m1/s1.
What are the key properties of (E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 492.66 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 40823536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).