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

C27H32N2O4 — CID 56987361

IUPACN-[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
SMILESC=CCN1CCC2(c3cccc(O)c3)CC(NC(=O)C=Cc3cccc(O)c3)CCC2(O)C1
InChIInChI=1S/C27H32N2O4/c1-2-14-29-15-13-26(21-6-4-8-24(31)17-21)18-22(11-12-27(26,33)19-29)28-25(32)10-9-20-5-3-7-23(30)16-20/h2-10,16-17,22,30-31,33H,1,11-15,18-19H2,(H,28,32)
InChIKeyUWCQGECWLUKFQX-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.34
Rot. Bonds6

About 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

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 (PubChem CID 56987361) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID56987361
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC NameN-[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
SMILESC=CCN1CCC2(c3cccc(O)c3)CC(NC(=O)C=Cc3cccc(O)c3)CCC2(O)C1
InChIInChI=1S/C27H32N2O4/c1-2-14-29-15-13-26(21-6-4-8-24(31)17-21)18-22(11-12-27(26,33)19-29)28-25(32)10-9-20-5-3-7-23(30)16-20/h2-10,16-17,22,30-31,33H,1,11-15,18-19H2,(H,28,32)
InChIKeyUWCQGECWLUKFQX-UHFFFAOYSA-N
XLogP3.34
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN1CCC2(c3cccc(O)c3)CC(NC(=O)C=Cc3cccc(O)c3)CCC2(O)C1.
What is the InChIKey of 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?
The InChIKey is UWCQGECWLUKFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-2-14-29-15-13-26(21-6-4-8-24(31)17-21)18-22(11-12-27(26,33)19-29)28-25(32)10-9-20-5-3-7-23(30)16-20/h2-10,16-17,22,30-31,33H,1,11-15,18-19H2,(H,28,32).
What are the key properties of 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?
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 has a molecular weight of 448.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56987361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).