1-[4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

C30H39NO5 — CID 4268176

IUPAC1-[4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCOc1cc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C30H39NO5/c1-20(2)22-12-9-21(10-13-22)11-14-27(32)31-17-16-30(33)15-7-6-8-24(30)28(31)23-18-25(34-3)29(36-5)26(19-23)35-4/h9-14,18-20,24,28,33H,6-8,15-17H2,1-5H3
InChIKeyTXERNGYPWVXFQO-UHFFFAOYSA-N
MW493.64 g/mol
LogP5.74
Rot. Bonds7

About 1-[4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

1-[4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 4268176) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is 1-[4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
PubChem CID4268176
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name1-[4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
SMILESCOc1cc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(C(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C30H39NO5/c1-20(2)22-12-9-21(10-13-22)11-14-27(32)31-17-16-30(33)15-7-6-8-24(30)28(31)23-18-25(34-3)29(36-5)26(19-23)35-4/h9-14,18-20,24,28,33H,6-8,15-17H2,1-5H3
InChIKeyTXERNGYPWVXFQO-UHFFFAOYSA-N
XLogP5.74
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 4268176) is 1-[4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is COc1cc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(C(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of 1-[4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is TXERNGYPWVXFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO5/c1-20(2)22-12-9-21(10-13-22)11-14-27(32)31-17-16-30(33)15-7-6-8-24(30)28(31)23-18-25(34-3)29(36-5)26(19-23)35-4/h9-14,18-20,24,28,33H,6-8,15-17H2,1-5H3.
What are the key properties of 1-[4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
1-[4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 493.64 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 4268176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).