3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid

C24H32N2O5 — CID 69122528

IUPAC3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid
SMILESCOC1=C2C[C@@H]3[C@@H]4CC[C@@H]([C@H]5[C@@]4(C2=C(O5)C(=C1)O)CCN3CC6CC6)NCCC(=O)O
InChIInChI=1S/C24H32N2O5/c1-30-19-11-18(27)22-21-14(19)10-17-15-4-5-16(25-8-6-20(28)29)23(31-22)24(15,21)7-9-26(17)12-13-2-3-13/h11,13,15-17,23,25,27H,2-10,12H2,1H3,(H,28,29)/t15-,16-,17+,23-,24-/m0/s1
InChIKeyLYNRDBKQOBDTEF-LTSYSURUSA-N
MW428.50 g/mol
LogP0.60
Rot. Bonds7

About 3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid

3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid (PubChem CID 69122528) has the molecular formula C24H32N2O5 and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid
PubChem CID69122528
Molecular FormulaC24H32N2O5
Molecular Weight428.50 g/mol
Exact Mass428.23
IUPAC Name3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid
SMILESCOC1=C2C[C@@H]3[C@@H]4CC[C@@H]([C@H]5[C@@]4(C2=C(O5)C(=C1)O)CCN3CC6CC6)NCCC(=O)O
InChIInChI=1S/C24H32N2O5/c1-30-19-11-18(27)22-21-14(19)10-17-15-4-5-16(25-8-6-20(28)29)23(31-22)24(15,21)7-9-26(17)12-13-2-3-13/h11,13,15-17,23,25,27H,2-10,12H2,1H3,(H,28,29)/t15-,16-,17+,23-,24-/m0/s1
InChIKeyLYNRDBKQOBDTEF-LTSYSURUSA-N
XLogP0.60
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity716

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid?
The IUPAC name of 3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid (CID 69122528) is 3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid?
The canonical SMILES for 3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid is COC1=C2C[C@@H]3[C@@H]4CC[C@@H]([C@H]5[C@@]4(C2=C(O5)C(=C1)O)CCN3CC6CC6)NCCC(=O)O.
What is the InChIKey of 3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid?
The InChIKey is LYNRDBKQOBDTEF-LTSYSURUSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-30-19-11-18(27)22-21-14(19)10-17-15-4-5-16(25-8-6-20(28)29)23(31-22)24(15,21)7-9-26(17)12-13-2-3-13/h11,13,15-17,23,25,27H,2-10,12H2,1H3,(H,28,29)/t15-,16-,17+,23-,24-/m0/s1.
What are the key properties of 3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid?
3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid has a molecular weight of 428.50 g/mol, XLogP of 0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid is sourced from PubChem (CID 69122528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).