(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide

C26H29BrN2O4S — CID 70221865

IUPAC(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
SMILESCC1CC(N(C)C(=O)/C=C/c2cc(Br)cs2)C2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@]13O
InChIInChI=1S/C26H29BrN2O4S/c1-14-10-18(29(3)21(31)7-5-17-12-16(27)13-34-17)24-25-8-9-28(2)20(26(14,25)32)11-15-4-6-19(30)23(33-24)22(15)25/h4-7,12-14,18,20,24,30,32H,8-11H2,1-3H3/b7-5+/t14?,18?,20-,24?,25+,26-/m1/s1
InChIKeyHRHCLVNNJUINPG-FUJJVKQJSA-N
MW545.50 g/mol
LogP3.79
Rot. Bonds3

About (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide

(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide (PubChem CID 70221865) has the molecular formula C26H29BrN2O4S and a molecular weight of 545.50 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
PubChem CID70221865
Molecular FormulaC26H29BrN2O4S
Molecular Weight545.50 g/mol
Exact Mass544.10
IUPAC Name(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
SMILESCC1CC(N(C)C(=O)/C=C/c2cc(Br)cs2)C2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@]13O
InChIInChI=1S/C26H29BrN2O4S/c1-14-10-18(29(3)21(31)7-5-17-12-16(27)13-34-17)24-25-8-9-28(2)20(26(14,25)32)11-15-4-6-19(30)23(33-24)22(15)25/h4-7,12-14,18,20,24,30,32H,8-11H2,1-3H3/b7-5+/t14?,18?,20-,24?,25+,26-/m1/s1
InChIKeyHRHCLVNNJUINPG-FUJJVKQJSA-N
XLogP3.79
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide with MolForge

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Related Compounds

(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
CID 70221160
(E)-N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-5-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 70220644
(E)-N-[(4S,4aS,12bS)-4a,9-dihydroxy-13-oxo-3-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
CID 70221004
N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromophenyl)-N-methylprop-2-enamide
CID 91100810
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide
CID 70220503
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,5-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118248663
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 70220113
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 70219825
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromo-3-fluorophenyl)-N-methylprop-2-enamide
CID 140676154
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-phenylprop-2-enamide
CID 12072792
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 69023702
(E)-N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 68969502

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide (CID 70221865) is (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide is CC1CC(N(C)C(=O)/C=C/c2cc(Br)cs2)C2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@]13O.
What is the InChIKey of (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide?
The InChIKey is HRHCLVNNJUINPG-FUJJVKQJSA-N. The full InChI is InChI=1S/C26H29BrN2O4S/c1-14-10-18(29(3)21(31)7-5-17-12-16(27)13-34-17)24-25-8-9-28(2)20(26(14,25)32)11-15-4-6-19(30)23(33-24)22(15)25/h4-7,12-14,18,20,24,30,32H,8-11H2,1-3H3/b7-5+/t14?,18?,20-,24?,25+,26-/m1/s1.
What are the key properties of (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide?
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide has a molecular weight of 545.50 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,5-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 70221865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).