[3-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[3-(furan-3-yl)prop-2-enoylamino]-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

C28H34N2O5 — CID 67668288

IUPAC[3-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[3-(furan-3-yl)prop-2-enoylamino]-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@@]2(O)CC[C@@H](NC(=O)C=Cc2ccoc2)C3)c1
InChIInChI=1S/C28H34N2O5/c1-20(31)35-25-4-2-3-23(15-25)27-12-13-30(17-21-5-6-21)19-28(27,33)11-9-24(16-27)29-26(32)8-7-22-10-14-34-18-22/h2-4,7-8,10,14-15,18,21,24,33H,5-6,9,11-13,16-17,19H2,1H3,(H,29,32)/t24-,27+,28+/m1/s1
InChIKeyBJKHXBUTZSDSRZ-KGPYPHOUSA-N
MW478.59 g/mol
LogP3.67
Rot. Bonds7

About [3-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[3-(furan-3-yl)prop-2-enoylamino]-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

[3-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[3-(furan-3-yl)prop-2-enoylamino]-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 67668288) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is [3-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[3-(furan-3-yl)prop-2-enoylamino]-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[3-(furan-3-yl)prop-2-enoylamino]-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
PubChem CID67668288
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name[3-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[3-(furan-3-yl)prop-2-enoylamino]-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@@]2(O)CC[C@@H](NC(=O)C=Cc2ccoc2)C3)c1
InChIInChI=1S/C28H34N2O5/c1-20(31)35-25-4-2-3-23(15-25)27-12-13-30(17-21-5-6-21)19-28(27,33)11-9-24(16-27)29-26(32)8-7-22-10-14-34-18-22/h2-4,7-8,10,14-15,18,21,24,33H,5-6,9,11-13,16-17,19H2,1H3,(H,29,32)/t24-,27+,28+/m1/s1
InChIKeyBJKHXBUTZSDSRZ-KGPYPHOUSA-N
XLogP3.67
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[3-(furan-3-yl)prop-2-enoylamino]-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate with MolForge

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Related Compounds

[3-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-8a-hydroxy-6-[3-(2-methylfuran-3-yl)prop-2-enoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 67670909
[3-[(4aS,6S,8aR)-6-benzamido-2-(cyclopropylmethyl)-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70341285
[3-[2-(cyclopropylmethyl)-8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 22441171
N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide
CID 67668694
(E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 70337378
N-[2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 56989195
N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 56987361
[3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 22441375
[3-[(6R)-6-benzamido-8a-hydroxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70341076
[3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 70339666
N-[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(furan-3-yl)prop-2-enamide
CID 67670736
[3-[8a-acetyloxy-6-[3-(3-hydroxyphenyl)prop-2-enoylamino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 57086173

Frequently Asked Questions

What is the IUPAC name of [3-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[3-(furan-3-yl)prop-2-enoylamino]-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The IUPAC name of [3-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[3-(furan-3-yl)prop-2-enoylamino]-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 67668288) is [3-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[3-(furan-3-yl)prop-2-enoylamino]-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.
What is the SMILES notation for [3-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[3-(furan-3-yl)prop-2-enoylamino]-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[3-(furan-3-yl)prop-2-enoylamino]-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is CC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@@]2(O)CC[C@@H](NC(=O)C=Cc2ccoc2)C3)c1.
What is the InChIKey of [3-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[3-(furan-3-yl)prop-2-enoylamino]-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
The InChIKey is BJKHXBUTZSDSRZ-KGPYPHOUSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-20(31)35-25-4-2-3-23(15-25)27-12-13-30(17-21-5-6-21)19-28(27,33)11-9-24(16-27)29-26(32)8-7-22-10-14-34-18-22/h2-4,7-8,10,14-15,18,21,24,33H,5-6,9,11-13,16-17,19H2,1H3,(H,29,32)/t24-,27+,28+/m1/s1.
What are the key properties of [3-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[3-(furan-3-yl)prop-2-enoylamino]-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?
[3-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[3-(furan-3-yl)prop-2-enoylamino]-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 478.59 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[3-(furan-3-yl)prop-2-enoylamino]-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 67668288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).