ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate

C23H30N2O6 — CID 67605311

IUPACethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate
SMILESCCOC(=O)CCNC(=O)O[C@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C23H30N2O6/c1-3-29-18(27)8-10-24-22(28)30-17-7-5-14-15-12-13-4-6-16(26)20-19(13)23(14,21(17)31-20)9-11-25(15)2/h4,6,14-15,17,21,26H,3,5,7-12H2,1-2H3,(H,24,28)/t14-,15+,17-,21-,23-/m0/s1
InChIKeyJKTOKFKYHRTNTQ-BRHNDDCRSA-N
MW430.50 g/mol
LogP2.11
Rot. Bonds5

About ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate

ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate (PubChem CID 67605311) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate
PubChem CID67605311
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Nameethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate
SMILESCCOC(=O)CCNC(=O)O[C@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C23H30N2O6/c1-3-29-18(27)8-10-24-22(28)30-17-7-5-14-15-12-13-4-6-16(26)20-19(13)23(14,21(17)31-20)9-11-25(15)2/h4,6,14-15,17,21,26H,3,5,7-12H2,1-2H3,(H,24,28)/t14-,15+,17-,21-,23-/m0/s1
InChIKeyJKTOKFKYHRTNTQ-BRHNDDCRSA-N
XLogP2.11
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[[(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate
CID 67605312
ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate
CID 15382089
(4R,7R,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 169442799
[(4S,4aS,7aS,12bR)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 58111562
ethyl 3-[[(4R,4aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate
CID 56997467
(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873
(4S,4aS,7S,7aS,12bR)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 154193357
(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carbaldehyde
CID 174493178
4-[(7S,7aR)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid
CID 71181554
4-[(4R,4aR,7S,7aR,12bS)-7-acetyloxy-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid
CID 24775354
(4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 67605258
2-[[(7R,7aR)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59046518

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate (CID 67605311) is ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate is CCOC(=O)CCNC(=O)O[C@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate?
The InChIKey is JKTOKFKYHRTNTQ-BRHNDDCRSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-3-29-18(27)8-10-24-22(28)30-17-7-5-14-15-12-13-4-6-16(26)20-19(13)23(14,21(17)31-20)9-11-25(15)2/h4,6,14-15,17,21,26H,3,5,7-12H2,1-2H3,(H,24,28)/t14-,15+,17-,21-,23-/m0/s1.
What are the key properties of ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate?
ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate has a molecular weight of 430.50 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate is sourced from PubChem (CID 67605311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).