(E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide

C25H29BrN2O3S — CID 70340592

IUPAC(E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)/C=C/c3cc(Br)cs3)CC[C@]2(O)C1
InChIInChI=1S/C25H29BrN2O3S/c1-2-11-28-12-10-24(18-4-3-5-21(29)13-18)15-20(8-9-25(24,31)17-28)27-23(30)7-6-22-14-19(26)16-32-22/h2-7,13-14,16,20,29,31H,1,8-12,15,17H2,(H,27,30)/b7-6+/t20-,24-,25-/m0/s1
InChIKeyKQKWQVWKIKSVHJ-BQJPOFLSSA-N
MW517.49 g/mol
LogP4.46
Rot. Bonds6

About (E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide

(E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide (PubChem CID 70340592) has the molecular formula C25H29BrN2O3S and a molecular weight of 517.49 g/mol. Its IUPAC name is (E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
PubChem CID70340592
Molecular FormulaC25H29BrN2O3S
Molecular Weight517.49 g/mol
Exact Mass516.11
IUPAC Name(E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)/C=C/c3cc(Br)cs3)CC[C@]2(O)C1
InChIInChI=1S/C25H29BrN2O3S/c1-2-11-28-12-10-24(18-4-3-5-21(29)13-18)15-20(8-9-25(24,31)17-28)27-23(30)7-6-22-14-19(26)16-32-22/h2-7,13-14,16,20,29,31H,1,8-12,15,17H2,(H,27,30)/b7-6+/t20-,24-,25-/m0/s1
InChIKeyKQKWQVWKIKSVHJ-BQJPOFLSSA-N
XLogP4.46
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide with MolForge

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Related Compounds

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
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-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
CID 18661887
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
CID 67668815
N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
CID 67670049
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 18662086
N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70336600
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
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-(3-methoxyphenyl)prop-2-enamide
CID 70336012
(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-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 18662085
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide (CID 70340592) is (E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide is C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)/C=C/c3cc(Br)cs3)CC[C@]2(O)C1.
What is the InChIKey of (E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide?
The InChIKey is KQKWQVWKIKSVHJ-BQJPOFLSSA-N. The full InChI is InChI=1S/C25H29BrN2O3S/c1-2-11-28-12-10-24(18-4-3-5-21(29)13-18)15-20(8-9-25(24,31)17-28)27-23(30)7-6-22-14-19(26)16-32-22/h2-7,13-14,16,20,29,31H,1,8-12,15,17H2,(H,27,30)/b7-6+/t20-,24-,25-/m0/s1.
What are the key properties of (E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide?
(E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide has a molecular weight of 517.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 70340592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).