(E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide

C25H35N3O4 — CID 144643738

IUPAC(E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide
SMILESC/C(=C\C1=C(NC=O)CC2(c3cc(O)ccc3C)CCN(C)C(C)C2(O)C1)C(=O)N(C)C
InChIInChI=1S/C25H35N3O4/c1-16-7-8-20(30)12-21(16)24-9-10-28(6)18(3)25(24,32)13-19(22(14-24)26-15-29)11-17(2)23(31)27(4)5/h7-8,11-12,15,18,30,32H,9-10,13-14H2,1-6H3,(H,26,29)/b17-11+
InChIKeyPHQZTMJBMGVNBN-GZTJUZNOSA-N
MW441.57 g/mol
LogP2.22
Rot. Bonds5

About (E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide

(E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide (PubChem CID 144643738) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is (E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide
PubChem CID144643738
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name(E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide
SMILESC/C(=C\C1=C(NC=O)CC2(c3cc(O)ccc3C)CCN(C)C(C)C2(O)C1)C(=O)N(C)C
InChIInChI=1S/C25H35N3O4/c1-16-7-8-20(30)12-21(16)24-9-10-28(6)18(3)25(24,32)13-19(22(14-24)26-15-29)11-17(2)23(31)27(4)5/h7-8,11-12,15,18,30,32H,9-10,13-14H2,1-6H3,(H,26,29)/b17-11+
InChIKeyPHQZTMJBMGVNBN-GZTJUZNOSA-N
XLogP2.22
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide with MolForge

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Related Compounds

methyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate
CID 144643717
(E)-3-[2-(cyclopropylmethyl)-6-formamido-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,8,8a-hexahydroisoquinolin-7-yl]-N-heptan-4-yl-N,2-dimethylprop-2-enamide
CID 144643570
5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 126489989
3-(8a-hydroxy-1,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl)-4-methylbenzoic acid
CID 142397468
N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643715
(1R,4aR,6S,8aS)-1'-(cyclopropylmethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490712
(1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione
CID 130198495
1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid
CID 144978545
7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-N-(1-phenylpropan-2-yl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;formamide
CID 144643714
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-N,N,12-trimethyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxamide
CID 90231114
(1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3-methylbut-3-enyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490792
(9aR)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;methanethiol
CID 144643674

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide?
The IUPAC name of (E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide (CID 144643738) is (E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide.
What is the SMILES notation for (E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide?
The canonical SMILES for (E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide is C/C(=C\C1=C(NC=O)CC2(c3cc(O)ccc3C)CCN(C)C(C)C2(O)C1)C(=O)N(C)C.
What is the InChIKey of (E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide?
The InChIKey is PHQZTMJBMGVNBN-GZTJUZNOSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-16-7-8-20(30)12-21(16)24-9-10-28(6)18(3)25(24,32)13-19(22(14-24)26-15-29)11-17(2)23(31)27(4)5/h7-8,11-12,15,18,30,32H,9-10,13-14H2,1-6H3,(H,26,29)/b17-11+.
What are the key properties of (E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide?
(E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide has a molecular weight of 441.57 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide is sourced from PubChem (CID 144643738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).