N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide

C34H44N2O4 — CID 70221297

IUPACN-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide
SMILESCCC1CC(N(C)C(=O)CCc2ccc(C)c(C)c2)C2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]13O
InChIInChI=1S/C34H44N2O4/c1-5-25-18-26(35(4)29(38)13-10-22-7-6-20(2)21(3)16-22)32-33-14-15-36(19-23-8-9-23)28(34(25,33)39)17-24-11-12-27(37)31(40-32)30(24)33/h6-7,11-12,16,23,25-26,28,32,37,39H,5,8-10,13-15,17-19H2,1-4H3/t25?,26?,28-,32?,33+,34-/m1/s1
InChIKeyLRDYHTOTMIWLSZ-KIEBBGIOSA-N
MW544.74 g/mol
LogP4.67
Rot. Bonds7

About N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide

N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide (PubChem CID 70221297) has the molecular formula C34H44N2O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide
PubChem CID70221297
Molecular FormulaC34H44N2O4
Molecular Weight544.74 g/mol
Exact Mass544.33
IUPAC NameN-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide
SMILESCCC1CC(N(C)C(=O)CCc2ccc(C)c(C)c2)C2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]13O
InChIInChI=1S/C34H44N2O4/c1-5-25-18-26(35(4)29(38)13-10-22-7-6-20(2)21(3)16-22)32-33-14-15-36(19-23-8-9-23)28(34(25,33)39)17-24-11-12-27(37)31(40-32)30(24)33/h6-7,11-12,16,23,25-26,28,32,37,39H,5,8-10,13-15,17-19H2,1-4H3/t25?,26?,28-,32?,33+,34-/m1/s1
InChIKeyLRDYHTOTMIWLSZ-KIEBBGIOSA-N
XLogP4.67
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide with MolForge

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Related Compounds

N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-5-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 70220659
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,12bS)-5-ethyl-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 70220806
N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide
CID 70222037
(4R,4aR,12bS)-3-(cyclopropylmethyl)-5,7-bis(dimethylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 57056745
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]-N-methylhexanamide
CID 90743941
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,4aS,5R,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
CID 91377428
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
N-[(4S,4aS,5S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
CID 59934004
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-5-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 70222143
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]-2-(4-bromophenyl)-N-methylacetamide
CID 68973108

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide?
The IUPAC name of N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-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 70221297) is N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide.
What is the SMILES notation for N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide?
The canonical SMILES for N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide is CCC1CC(N(C)C(=O)CCc2ccc(C)c(C)c2)C2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]13O.
What is the InChIKey of N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide?
The InChIKey is LRDYHTOTMIWLSZ-KIEBBGIOSA-N. The full InChI is InChI=1S/C34H44N2O4/c1-5-25-18-26(35(4)29(38)13-10-22-7-6-20(2)21(3)16-22)32-33-14-15-36(19-23-8-9-23)28(34(25,33)39)17-24-11-12-27(37)31(40-32)30(24)33/h6-7,11-12,16,23,25-26,28,32,37,39H,5,8-10,13-15,17-19H2,1-4H3/t25?,26?,28-,32?,33+,34-/m1/s1.
What are the key properties of N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide?
N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide has a molecular weight of 544.74 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-5-ethyl-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylpropanamide is sourced from PubChem (CID 70221297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).