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

C27H27N3O6 — CID 141151120

IUPACN-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
SMILESCN(Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H27N3O6/c1-28-14-13-27-19-9-10-21(31)26(27)35-25-22(11-6-17(24(25)27)15-20(19)28)36-29(2)23(32)12-5-16-3-7-18(8-4-16)30(33)34/h3-12,19-21,26,31H,13-15H2,1-2H3/t19-,20+,21-,26-,27-/m0/s1
InChIKeyKWKDKXFVROOCMM-NEOHSNISSA-N
MW489.53 g/mol
LogP2.87
Rot. Bonds5

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

N-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-methyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 141151120) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is N-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-methyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
PubChem CID141151120
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC NameN-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
SMILESCN(Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H27N3O6/c1-28-14-13-27-19-9-10-21(31)26(27)35-25-22(11-6-17(24(25)27)15-20(19)28)36-29(2)23(32)12-5-16-3-7-18(8-4-16)30(33)34/h3-12,19-21,26,31H,13-15H2,1-2H3/t19-,20+,21-,26-,27-/m0/s1
InChIKeyKWKDKXFVROOCMM-NEOHSNISSA-N
XLogP2.87
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-methyl-3-(4-nitrophenyl)prop-2-enamide (CID 141151120) is N-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-methyl-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-methyl-3-(4-nitrophenyl)prop-2-enamide is CN(Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341)C(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is KWKDKXFVROOCMM-NEOHSNISSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-28-14-13-27-19-9-10-21(31)26(27)35-25-22(11-6-17(24(25)27)15-20(19)28)36-29(2)23(32)12-5-16-3-7-18(8-4-16)30(33)34/h3-12,19-21,26,31H,13-15H2,1-2H3/t19-,20+,21-,26-,27-/m0/s1.
What are the key properties of N-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-methyl-3-(4-nitrophenyl)prop-2-enamide?
N-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-methyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 489.53 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-N-methyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 141151120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).