(E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide

C28H33BrN2O3S — CID 20639330

IUPAC(E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CN(C(=O)/C=C/c1cc(Br)cs1)[C@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C28H33BrN2O3S/c1-16(2)14-31(25(33)9-4-18-12-17(29)15-35-18)21-6-5-20-22-13-19-23(32)7-8-24-26(19)28(20,27(21)34-24)10-11-30(22)3/h4,7-9,12,15-16,20-22,27,32H,5-6,10-11,13-14H2,1-3H3/b9-4+/t20-,21-,22+,27-,28-/m0/s1
InChIKeyIIGLEOOSZLPMEN-UBBKCNMNSA-N
MW557.55 g/mol
LogP5.45
Rot. Bonds5

About (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide

(E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide (PubChem CID 20639330) has the molecular formula C28H33BrN2O3S and a molecular weight of 557.55 g/mol. Its IUPAC name is (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide
PubChem CID20639330
Molecular FormulaC28H33BrN2O3S
Molecular Weight557.55 g/mol
Exact Mass556.14
IUPAC Name(E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CN(C(=O)/C=C/c1cc(Br)cs1)[C@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C28H33BrN2O3S/c1-16(2)14-31(25(33)9-4-18-12-17(29)15-35-18)21-6-5-20-22-13-19-23(32)7-8-24-26(19)28(20,27(21)34-24)10-11-30(22)3/h4,7-9,12,15-16,20-22,27,32H,5-6,10-11,13-14H2,1-3H3/b9-4+/t20-,21-,22+,27-,28-/m0/s1
InChIKeyIIGLEOOSZLPMEN-UBBKCNMNSA-N
XLogP5.45
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide (CID 20639330) is (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide is CC(C)CN(C(=O)/C=C/c1cc(Br)cs1)[C@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is IIGLEOOSZLPMEN-UBBKCNMNSA-N. The full InChI is InChI=1S/C28H33BrN2O3S/c1-16(2)14-31(25(33)9-4-18-12-17(29)15-35-18)21-6-5-20-22-13-19-23(32)7-8-24-26(19)28(20,27(21)34-24)10-11-30(22)3/h4,7-9,12,15-16,20-22,27,32H,5-6,10-11,13-14H2,1-3H3/b9-4+/t20-,21-,22+,27-,28-/m0/s1.
What are the key properties of (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide?
(E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 557.55 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 20639330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).