[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

C29H36N2O5 — CID 67670909

IUPAC[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
SMILESCC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@@]2(O)CC[C@H](NC(=O)C=Cc2ccoc2C)C3)c1
InChIInChI=1S/C29H36N2O5/c1-20-23(11-15-35-20)8-9-27(33)30-25-10-12-29(34)19-31(18-22-6-7-22)14-13-28(29,17-25)24-4-3-5-26(16-24)36-21(2)32/h3-5,8-9,11,15-16,22,25,34H,6-7,10,12-14,17-19H2,1-2H3,(H,30,33)/t25-,28-,29-/m0/s1
InChIKeyMNHMRTDUHBQOMW-FMYROPPKSA-N
MW492.62 g/mol
LogP3.98
Rot. Bonds7

About [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

[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 (PubChem CID 67670909) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID67670909
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name[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
SMILESCC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@@]2(O)CC[C@H](NC(=O)C=Cc2ccoc2C)C3)c1
InChIInChI=1S/C29H36N2O5/c1-20-23(11-15-35-20)8-9-27(33)30-25-10-12-29(34)19-31(18-22-6-7-22)14-13-28(29,17-25)24-4-3-5-26(16-24)36-21(2)32/h3-5,8-9,11,15-16,22,25,34H,6-7,10,12-14,17-19H2,1-2H3,(H,30,33)/t25-,28-,29-/m0/s1
InChIKeyMNHMRTDUHBQOMW-FMYROPPKSA-N
XLogP3.98
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.98
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,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 with MolForge

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Related Compounds

[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
(E)-N-[(4aS,6R,8aR)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(2-methylfuran-3-yl)prop-2-enamide
CID 67728039
[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
[(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
[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
(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
[3-[(6R)-6-benzamido-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70339699
(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
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@@]2(O)CC[C@H](NC(=O)C=Cc2ccoc2C)C3)c1.
What is the InChIKey of [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?
The InChIKey is MNHMRTDUHBQOMW-FMYROPPKSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-20-23(11-15-35-20)8-9-27(33)30-25-10-12-29(34)19-31(18-22-6-7-22)14-13-28(29,17-25)24-4-3-5-26(16-24)36-21(2)32/h3-5,8-9,11,15-16,22,25,34H,6-7,10,12-14,17-19H2,1-2H3,(H,30,33)/t25-,28-,29-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 492.62 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 67670909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).