(E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide

C31H37N2O6+ — CID 59932535

IUPAC(E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)N(C)C2CCC3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CC[N+]4(O)CC3CC3)C2O6)c1
InChIInChI=1S/C31H36N2O6/c1-32(26(35)11-8-19-4-3-5-22(16-19)38-2)23-12-13-31(36)25-17-21-9-10-24(34)28-27(21)30(31,29(23)39-28)14-15-33(25,37)18-20-6-7-20/h3-5,8-11,16,20,23,25,29,36-37H,6-7,12-15,17-18H2,1-2H3/p+1/b11-8+/t23?,25-,29?,30-,31?,33?/m0/s1
InChIKeyKJNDBLNPMKJYCX-PJSSJIMNSA-O
MW533.65 g/mol
LogP3.41
Rot. Bonds6

About (E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide

(E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide (PubChem CID 59932535) has the molecular formula C31H37N2O6+ and a molecular weight of 533.65 g/mol. Its IUPAC name is (E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide
PubChem CID59932535
Molecular FormulaC31H37N2O6+
Molecular Weight533.65 g/mol
Exact Mass533.26
IUPAC Name(E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)N(C)C2CCC3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CC[N+]4(O)CC3CC3)C2O6)c1
InChIInChI=1S/C31H36N2O6/c1-32(26(35)11-8-19-4-3-5-22(16-19)38-2)23-12-13-31(36)25-17-21-9-10-24(34)28-27(21)30(31,29(23)39-28)14-15-33(25,37)18-20-6-7-20/h3-5,8-11,16,20,23,25,29,36-37H,6-7,12-15,17-18H2,1-2H3/p+1/b11-8+/t23?,25-,29?,30-,31?,33?/m0/s1
InChIKeyKJNDBLNPMKJYCX-PJSSJIMNSA-O
XLogP3.41
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide with MolForge

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Related Compounds

(E)-N-[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide
CID 59905839
(E)-N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(3,4,5-trimethylfuran-2-yl)prop-2-enamide
CID 59932527
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-(3-ethoxyphenyl)-N-methylprop-2-enamide
CID 140676124
(E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(2,3,4-trimethylphenyl)prop-2-enamide;hydroiodide
CID 161068196
(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
(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
(4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
CID 58111575
actinium;(E)-N-[(4S,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-(trifluoromethyl)phenyl]prop-2-enamide
CID 59934098
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,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
(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]-3-(4-chloro-3-fluorophenyl)-N-methylprop-2-enamide
CID 68969551
N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 91211241

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide (CID 59932535) is (E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide is COc1cccc(/C=C/C(=O)N(C)C2CCC3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CC[N+]4(O)CC3CC3)C2O6)c1.
What is the InChIKey of (E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is KJNDBLNPMKJYCX-PJSSJIMNSA-O. The full InChI is InChI=1S/C31H36N2O6/c1-32(26(35)11-8-19-4-3-5-22(16-19)38-2)23-12-13-31(36)25-17-21-9-10-24(34)28-27(21)30(31,29(23)39-28)14-15-33(25,37)18-20-6-7-20/h3-5,8-11,16,20,23,25,29,36-37H,6-7,12-15,17-18H2,1-2H3/p+1/b11-8+/t23?,25-,29?,30-,31?,33?/m0/s1.
What are the key properties of (E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide?
(E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 533.65 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 59932535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).