(E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-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

C29H36N2O7S — CID 139393286

IUPAC(E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-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
SMILESCCCCS(=O)(=O)N1CCC23c4c5ccc(OC)c4O[C@H]2[C@H](N(C)C(=O)/C=C/c2ccoc2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C29H36N2O7S/c1-4-5-16-39(34,35)31-14-13-28-25-20-7-8-22(36-3)26(25)38-27(28)21(10-12-29(28,33)23(31)17-20)30(2)24(32)9-6-19-11-15-37-18-19/h6-9,11,15,18,21,23,27,33H,4-5,10,12-14,16-17H2,1-3H3/b9-6+/t21-,23-,27+,28?,29-/m1/s1
InChIKeyKRELBKNKKUYLQW-RXQDVREMSA-N
MW556.68 g/mol
LogP3.11
Rot. Bonds8

About (E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-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

(E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-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 (PubChem CID 139393286) has the molecular formula C29H36N2O7S and a molecular weight of 556.68 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-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.

Molecular Properties

Compound Name(E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-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
PubChem CID139393286
Molecular FormulaC29H36N2O7S
Molecular Weight556.68 g/mol
Exact Mass556.22
IUPAC Name(E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-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
SMILESCCCCS(=O)(=O)N1CCC23c4c5ccc(OC)c4O[C@H]2[C@H](N(C)C(=O)/C=C/c2ccoc2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C29H36N2O7S/c1-4-5-16-39(34,35)31-14-13-28-25-20-7-8-22(36-3)26(25)38-27(28)21(10-12-29(28,33)23(31)17-20)30(2)24(32)9-6-19-11-15-37-18-19/h6-9,11,15,18,21,23,27,33H,4-5,10,12-14,16-17H2,1-3H3/b9-6+/t21-,23-,27+,28?,29-/m1/s1
InChIKeyKRELBKNKKUYLQW-RXQDVREMSA-N
XLogP3.11
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.68
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-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 with MolForge

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Related Compounds

(Z)-N-[(4R,4aS,7R,7aR)-3-(4-cyanophenyl)sulfonyl-4a-hydroxy-9-methoxy-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 129093677
(E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-(4-nitrophenyl)sulfonyl-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 129093667
(E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-quinolin-8-ylsulfonyl-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 129093676
(Z)-N-[(1S,2S,5R,6R,14R)-15-(3-fluorophenyl)sulfonyl-2-hydroxy-9-methoxy-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 139393282
N-[(4R,4aS,7R,7aR,12bS)-3-butyl-4a,9-dihydroxy-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 91436155
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-ethyl-4a,9-dihydroxy-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;hydrochloride
CID 71517369
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide
CID 139393230
(E)-N-[(4R,4aR,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-(furan-3-yl)-N-methylprop-2-enamide
CID 124671146
(Z)-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 70220375
(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,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-(quinoline-6-carbonyl)-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 135314502
(Z)-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-(furan-3-yl)-N-(trideuteriomethyl)prop-2-enamide
CID 169436790

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-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?
The IUPAC name of (E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-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 139393286) is (E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-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.
What is the SMILES notation for (E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-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?
The canonical SMILES for (E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-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 is CCCCS(=O)(=O)N1CCC23c4c5ccc(OC)c4O[C@H]2[C@H](N(C)C(=O)/C=C/c2ccoc2)CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of (E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-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?
The InChIKey is KRELBKNKKUYLQW-RXQDVREMSA-N. The full InChI is InChI=1S/C29H36N2O7S/c1-4-5-16-39(34,35)31-14-13-28-25-20-7-8-22(36-3)26(25)38-27(28)21(10-12-29(28,33)23(31)17-20)30(2)24(32)9-6-19-11-15-37-18-19/h6-9,11,15,18,21,23,27,33H,4-5,10,12-14,16-17H2,1-3H3/b9-6+/t21-,23-,27+,28?,29-/m1/s1.
What are the key properties of (E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-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?
(E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-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 has a molecular weight of 556.68 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4R,4aS,7R,7aR)-3-butylsulfonyl-4a-hydroxy-9-methoxy-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 is sourced from PubChem (CID 139393286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).