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

C28H33N3O6 — CID 70222132

IUPACN-[(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
SMILESCc1cccc(CCC(=O)N(C)C2CC[C@@]3(O)[C@H]4Cc5c([N+](=O)[O-])cc(O)c6c5[C@@]3(CCN4C)C2O6)c1
InChIInChI=1S/C28H33N3O6/c1-16-5-4-6-17(13-16)7-8-23(33)30(3)19-9-10-28(34)22-14-18-20(31(35)36)15-21(32)25-24(18)27(28,26(19)37-25)11-12-29(22)2/h4-6,13,15,19,22,26,32,34H,7-12,14H2,1-3H3/t19?,22-,26?,27+,28-/m1/s1
InChIKeyLFYALZVGUFXYBC-VALHUFFOSA-N
MW507.59 g/mol
LogP2.85
Rot. Bonds5

About 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

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 (PubChem CID 70222132) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID70222132
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC NameN-[(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
SMILESCc1cccc(CCC(=O)N(C)C2CC[C@@]3(O)[C@H]4Cc5c([N+](=O)[O-])cc(O)c6c5[C@@]3(CCN4C)C2O6)c1
InChIInChI=1S/C28H33N3O6/c1-16-5-4-6-17(13-16)7-8-23(33)30(3)19-9-10-28(34)22-14-18-20(31(35)36)15-21(32)25-24(18)27(28,26(19)37-25)11-12-29(22)2/h4-6,13,15,19,22,26,32,34H,7-12,14H2,1-3H3/t19?,22-,26?,27+,28-/m1/s1
InChIKeyLFYALZVGUFXYBC-VALHUFFOSA-N
XLogP2.85
TPSA116.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)propanamide
CID 70218345
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-(4-methylphenyl)propanamide
CID 70221250
N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methylhexanamide
CID 174550091
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]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 70220429
N-[(4R,4aS,12bS)-4a,9-dihydroxy-3,6-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide
CID 70218340
N-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-11-nitro-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide
CID 20639447
(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
N-[(4R,4aS,7S,7aR,12bS)-3-cyclopropyl-4a,9-dihydroxy-11-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(aminomethyl)-6-phenylhexanamide
CID 174550089
(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
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-2-yl)-N-methylpropanamide
CID 177375089

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(CCC(=O)N(C)C2CC[C@@]3(O)[C@H]4Cc5c([N+](=O)[O-])cc(O)c6c5[C@@]3(CCN4C)C2O6)c1.
What is the InChIKey of 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?
The InChIKey is LFYALZVGUFXYBC-VALHUFFOSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-16-5-4-6-17(13-16)7-8-23(33)30(3)19-9-10-28(34)22-14-18-20(31(35)36)15-21(32)25-24(18)27(28,26(19)37-25)11-12-29(22)2/h4-6,13,15,19,22,26,32,34H,7-12,14H2,1-3H3/t19?,22-,26?,27+,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 507.59 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70222132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).