(E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-nitrophenyl)prop-2-enamide

C26H25N3O5 — CID 73346493

IUPAC(E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C26H25N3O5/c1-28-12-11-26-18-7-8-19(27-22(31)10-5-15-3-2-4-17(13-15)29(32)33)25(26)34-24-21(30)9-6-16(23(24)26)14-20(18)28/h2-10,13,18-20,25,30H,11-12,14H2,1H3,(H,27,31)/b10-5+/t18-,19+,20+,25-,26-/m0/s1
InChIKeyCTGAOJLPCFKBDX-WBBZJJEJSA-N
MW459.50 g/mol
LogP2.94
Rot. Bonds4

About (E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 73346493) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is (E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID73346493
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name(E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C26H25N3O5/c1-28-12-11-26-18-7-8-19(27-22(31)10-5-15-3-2-4-17(13-15)29(32)33)25(26)34-24-21(30)9-6-16(23(24)26)14-20(18)28/h2-10,13,18-20,25,30H,11-12,14H2,1H3,(H,27,31)/b10-5+/t18-,19+,20+,25-,26-/m0/s1
InChIKeyCTGAOJLPCFKBDX-WBBZJJEJSA-N
XLogP2.94
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 73346493) is (E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-nitrophenyl)prop-2-enamide is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)C=C[C@H]3[C@H]1C5.
What is the InChIKey of (E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is CTGAOJLPCFKBDX-WBBZJJEJSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-28-12-11-26-18-7-8-19(27-22(31)10-5-15-3-2-4-17(13-15)29(32)33)25(26)34-24-21(30)9-6-16(23(24)26)14-20(18)28/h2-10,13,18-20,25,30H,11-12,14H2,1H3,(H,27,31)/b10-5+/t18-,19+,20+,25-,26-/m0/s1.
What are the key properties of (E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 459.50 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 73346493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).