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

C22H30N4O6 — CID 118604730

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-(aminomethyl)acetamide
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)COCC(=O)NCN)CC[C@@]3(O)C1C5
InChIInChI=1S/C22H30N4O6/c1-26-7-6-21-18-12-2-3-14(27)19(18)32-20(21)13(4-5-22(21,30)15(26)8-12)25-17(29)10-31-9-16(28)24-11-23/h2-3,13,15,20,27,30H,4-11,23H2,1H3,(H,24,28)(H,25,29)/t13-,15?,20-,21-,22+/m0/s1
InChIKeyYDAGPVUTXBOSDF-JMPIQQIQSA-N
MW446.50 g/mol
LogP-1.29
Rot. Bonds6

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-(aminomethyl)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-(aminomethyl)acetamide (PubChem CID 118604730) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 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-(aminomethyl)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-(aminomethyl)acetamide
PubChem CID118604730
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
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-(aminomethyl)acetamide
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)COCC(=O)NCN)CC[C@@]3(O)C1C5
InChIInChI=1S/C22H30N4O6/c1-26-7-6-21-18-12-2-3-14(27)19(18)32-20(21)13(4-5-22(21,30)15(26)8-12)25-17(29)10-31-9-16(28)24-11-23/h2-3,13,15,20,27,30H,4-11,23H2,1H3,(H,24,28)(H,25,29)/t13-,15?,20-,21-,22+/m0/s1
InChIKeyYDAGPVUTXBOSDF-JMPIQQIQSA-N
XLogP-1.29
TPSA146.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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-(aminomethyl)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-(2-aminoethyl)acetamide
CID 118600102
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
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
(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
(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
(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
(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
tert-butyl (2R)-2-[[(4R,4aS,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]-3-methylbutanoate
CID 69122076
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-[[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]acetyl]amino]ethyl]acetamide
CID 25226253
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

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-(aminomethyl)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-(aminomethyl)acetamide (CID 118604730) 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-(aminomethyl)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-(aminomethyl)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-(aminomethyl)acetamide is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)COCC(=O)NCN)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-(aminomethyl)acetamide?
The InChIKey is YDAGPVUTXBOSDF-JMPIQQIQSA-N. The full InChI is InChI=1S/C22H30N4O6/c1-26-7-6-21-18-12-2-3-14(27)19(18)32-20(21)13(4-5-22(21,30)15(26)8-12)25-17(29)10-31-9-16(28)24-11-23/h2-3,13,15,20,27,30H,4-11,23H2,1H3,(H,24,28)(H,25,29)/t13-,15?,20-,21-,22+/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-(aminomethyl)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-(aminomethyl)acetamide has a molecular weight of 446.50 g/mol, XLogP of -1.29, 6 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-(aminomethyl)acetamide is sourced from PubChem (CID 118604730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).