[3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

C30H38N2O5 — CID 18662167

IUPAC[3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
SMILESC=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@@H](N(C)C(=O)/C=C/c3ccoc3C)CC[C@]2(OC)C1
InChIInChI=1S/C30H38N2O5/c1-6-16-32-17-15-29(25-8-7-9-27(19-25)37-23(3)33)20-26(12-14-30(29,21-32)35-5)31(4)28(34)11-10-24-13-18-36-22(24)2/h6-11,13,18-19,26H,1,12,14-17,20-21H2,2-5H3/b11-10+/t26-,29-,30-/m0/s1
InChIKeyXWLMJFXTUJMWMK-XSCBNYJISA-N
MW506.64 g/mol
LogP4.75
Rot. Bonds8

About [3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

[3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 18662167) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is [3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
PubChem CID18662167
Molecular FormulaC30H38N2O5
Molecular Weight506.64 g/mol
Exact Mass506.28
IUPAC Name[3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
SMILESC=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@@H](N(C)C(=O)/C=C/c3ccoc3C)CC[C@]2(OC)C1
InChIInChI=1S/C30H38N2O5/c1-6-16-32-17-15-29(25-8-7-9-27(19-25)37-23(3)33)20-26(12-14-30(29,21-32)35-5)31(4)28(34)11-10-24-13-18-36-22(24)2/h6-11,13,18-19,26H,1,12,14-17,20-21H2,2-5H3/b11-10+/t26-,29-,30-/m0/s1
InChIKeyXWLMJFXTUJMWMK-XSCBNYJISA-N
XLogP4.75
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(4aS,6R,8aR)-6-[benzoyl(methyl)amino]-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 57311912
[3-[8a-acetyloxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70340533
[(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70339751
[3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 18662165
(E)-N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 70336940
[(4aS,6S,8aR)-4a-(3-methoxyphenyl)-6-[[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 18662024
[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-6-[3-(3-methoxyphenyl)prop-2-enoyl-methylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70336911
[3-[(4aS,6R,8aR)-8a-methoxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70340510
(E)-N-[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide
CID 18662188
[3-[8a-hydroxy-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70341018
[3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70339148
[3-[8a-acetyloxy-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70337471

Frequently Asked Questions

What is the IUPAC name of [3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The IUPAC name of [3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 18662167) is [3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.
What is the SMILES notation for [3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is C=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@@H](N(C)C(=O)/C=C/c3ccoc3C)CC[C@]2(OC)C1.
What is the InChIKey of [3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The InChIKey is XWLMJFXTUJMWMK-XSCBNYJISA-N. The full InChI is InChI=1S/C30H38N2O5/c1-6-16-32-17-15-29(25-8-7-9-27(19-25)37-23(3)33)20-26(12-14-30(29,21-32)35-5)31(4)28(34)11-10-24-13-18-36-22(24)2/h6-11,13,18-19,26H,1,12,14-17,20-21H2,2-5H3/b11-10+/t26-,29-,30-/m0/s1.
What are the key properties of [3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
[3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 506.64 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4aS,6S,8aR)-8a-methoxy-6-[methyl-[(E)-3-(2-methylfuran-3-yl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 18662167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).