2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(2-aminoethyl)acetamide

C23H32N4O6 — CID 118600102

IUPAC2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(2-aminoethyl)acetamide
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)COCC(=O)NCCN)CC[C@@]3(O)C1C5
InChIInChI=1S/C23H32N4O6/c1-27-9-6-22-19-13-2-3-15(28)20(19)33-21(22)14(4-5-23(22,31)16(27)10-13)26-18(30)12-32-11-17(29)25-8-7-24/h2-3,14,16,21,28,31H,4-12,24H2,1H3,(H,25,29)(H,26,30)/t14-,16?,21-,22-,23+/m0/s1
InChIKeyHDIRPCCICBUNSF-WNFHRKOJSA-N
MW460.53 g/mol
LogP-1.25
Rot. Bonds7

About 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(2-aminoethyl)acetamide

2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(2-aminoethyl)acetamide (PubChem CID 118600102) has the molecular formula C23H32N4O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(2-aminoethyl)acetamide.

Molecular Properties

Compound Name2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(2-aminoethyl)acetamide
PubChem CID118600102
Molecular FormulaC23H32N4O6
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Name2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(2-aminoethyl)acetamide
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)COCC(=O)NCCN)CC[C@@]3(O)C1C5
InChIInChI=1S/C23H32N4O6/c1-27-9-6-22-19-13-2-3-15(28)20(19)33-21(22)14(4-5-23(22,31)16(27)10-13)26-18(30)12-32-11-17(29)25-8-7-24/h2-3,14,16,21,28,31H,4-12,24H2,1H3,(H,25,29)(H,26,30)/t14-,16?,21-,22-,23+/m0/s1
InChIKeyHDIRPCCICBUNSF-WNFHRKOJSA-N
XLogP-1.25
TPSA146.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(2-aminoethyl)acetamide with MolForge

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Related Compounds

2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(aminomethyl)acetamide
CID 118604730
2-[2-[4-[[2-[2-[[(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]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]-N-methylacetamide
CID 162653231
N-[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-[2-[2-[4-[2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]acetamide
CID 118150852
(4aS,7aR)-3-methyl-7-(propan-2-ylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 146231490
(4aS,7S,7aR,12bS)-3-methyl-7-(propan-2-ylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 140898045
N-[1-[2-[2-[6-[[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetyl]piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide;hydrochloride
CID 71747309
(4aS,7aR)-7-amino-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 145145877
1-[2-[2-[10-[[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]decylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 140898043
1-[2-[2-[12-[[2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]dodecylamino]-2-oxoethoxy]acetyl]-N-[3-[4-[(4-carbamoylphenyl)methyl]piperidin-1-yl]propyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 135305846
(4R,4aS,7S,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 5463858
(4aS,7R,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 44552759
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(2-aminoethyl)acetamide?
The IUPAC name of 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(2-aminoethyl)acetamide (CID 118600102) is 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(2-aminoethyl)acetamide.
What is the SMILES notation for 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(2-aminoethyl)acetamide?
The canonical SMILES for 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(2-aminoethyl)acetamide is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)COCC(=O)NCCN)CC[C@@]3(O)C1C5.
What is the InChIKey of 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(2-aminoethyl)acetamide?
The InChIKey is HDIRPCCICBUNSF-WNFHRKOJSA-N. The full InChI is InChI=1S/C23H32N4O6/c1-27-9-6-22-19-13-2-3-15(28)20(19)33-21(22)14(4-5-23(22,31)16(27)10-13)26-18(30)12-32-11-17(29)25-8-7-24/h2-3,14,16,21,28,31H,4-12,24H2,1H3,(H,25,29)(H,26,30)/t14-,16?,21-,22-,23+/m0/s1.
What are the key properties of 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(2-aminoethyl)acetamide?
2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(2-aminoethyl)acetamide has a molecular weight of 460.53 g/mol, XLogP of -1.25, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-(2-aminoethyl)acetamide is sourced from PubChem (CID 118600102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).