(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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

C25H27N3O7 — CID 70221110

IUPAC(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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
SMILESCN(C(=O)/C=C/c1ccoc1)C1CC[C@@]2(O)[C@H]3Cc4c([N+](=O)[O-])cc(O)c5c4[C@@]2(CCN3C)C1O5
InChIInChI=1S/C25H27N3O7/c1-26-9-8-24-21-15-11-19(26)25(24,31)7-5-16(27(2)20(30)4-3-14-6-10-34-13-14)23(24)35-22(21)18(29)12-17(15)28(32)33/h3-4,6,10,12-13,16,19,23,29,31H,5,7-9,11H2,1-2H3/b4-3+/t16?,19-,23?,24+,25-/m1/s1
InChIKeySUISSEUTTOXDOT-PROVADQPSA-N
MW481.51 g/mol
LogP2.22
Rot. Bonds4

About (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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 70221110) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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 CID70221110
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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
SMILESCN(C(=O)/C=C/c1ccoc1)C1CC[C@@]2(O)[C@H]3Cc4c([N+](=O)[O-])cc(O)c5c4[C@@]2(CCN3C)C1O5
InChIInChI=1S/C25H27N3O7/c1-26-9-8-24-21-15-11-19(26)25(24,31)7-5-16(27(2)20(30)4-3-14-6-10-34-13-14)23(24)35-22(21)18(29)12-17(15)28(32)33/h3-4,6,10,12-13,16,19,23,29,31H,5,7-9,11H2,1-2H3/b4-3+/t16?,19-,23?,24+,25-/m1/s1
InChIKeySUISSEUTTOXDOT-PROVADQPSA-N
XLogP2.22
TPSA129.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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

(E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-11-nitro-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 163952286
N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)propanamide
CID 70222132
(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)-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
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,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,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,7S,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 131699202
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
(E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-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 70221303
(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,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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 70221110) is (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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 CN(C(=O)/C=C/c1ccoc1)C1CC[C@@]2(O)[C@H]3Cc4c([N+](=O)[O-])cc(O)c5c4[C@@]2(CCN3C)C1O5.
What is the InChIKey of (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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 SUISSEUTTOXDOT-PROVADQPSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-26-9-8-24-21-15-11-19(26)25(24,31)7-5-16(27(2)20(30)4-3-14-6-10-34-13-14)23(24)35-22(21)18(29)12-17(15)28(32)33/h3-4,6,10,12-13,16,19,23,29,31H,5,7-9,11H2,1-2H3/b4-3+/t16?,19-,23?,24+,25-/m1/s1.
What are the key properties of (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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 481.51 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-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 70221110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).