[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-3-carboxylate

C26H26N2O5 — CID 44582184

IUPAC[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-3-carboxylate
SMILESO=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cccnc1
InChIInChI=1S/C26H26N2O5/c29-18-6-5-16-12-20-26(33-24(31)17-2-1-10-27-13-17)8-7-19(30)23-25(26,21(16)22(18)32-23)9-11-28(20)14-15-3-4-15/h1-2,5-6,10,13,15,20,23,29H,3-4,7-9,11-12,14H2/t20-,23+,25+,26-/m1/s1
InChIKeyRCYXOZUZNZBWFM-RTOPKKFASA-N
MW446.50 g/mol
LogP2.79
Rot. Bonds4

About [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-3-carboxylate

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-3-carboxylate (PubChem CID 44582184) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-3-carboxylate
PubChem CID44582184
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-3-carboxylate
SMILESO=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cccnc1
InChIInChI=1S/C26H26N2O5/c29-18-6-5-16-12-20-26(33-24(31)17-2-1-10-27-13-17)8-7-19(30)23-25(26,21(16)22(18)32-23)9-11-28(20)14-15-3-4-15/h1-2,5-6,10,13,15,20,23,29H,3-4,7-9,11-12,14H2/t20-,23+,25+,26-/m1/s1
InChIKeyRCYXOZUZNZBWFM-RTOPKKFASA-N
XLogP2.79
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-3-carboxylate?
The IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-3-carboxylate (CID 44582184) is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-3-carboxylate?
The canonical SMILES for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-3-carboxylate is O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cccnc1.
What is the InChIKey of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-3-carboxylate?
The InChIKey is RCYXOZUZNZBWFM-RTOPKKFASA-N. The full InChI is InChI=1S/C26H26N2O5/c29-18-6-5-16-12-20-26(33-24(31)17-2-1-10-27-13-17)8-7-19(30)23-25(26,21(16)22(18)32-23)9-11-28(20)14-15-3-4-15/h1-2,5-6,10,13,15,20,23,29H,3-4,7-9,11-12,14H2/t20-,23+,25+,26-/m1/s1.
What are the key properties of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-3-carboxylate?
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-3-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-3-carboxylate is sourced from PubChem (CID 44582184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).