(4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile

C22H24N2O2 — CID 121267272

IUPAC(4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile
SMILESN#CC1c2cccc3c2[C@]24CCN(CC5CCC5)[C@@H]1[C@@H]2CCC(=O)[C@@H]4O3
InChIInChI=1S/C22H24N2O2/c23-11-15-14-5-2-6-18-19(14)22-9-10-24(12-13-3-1-4-13)20(15)16(22)7-8-17(25)21(22)26-18/h2,5-6,13,15-16,20-21H,1,3-4,7-10,12H2/t15?,16-,20-,21-,22-/m0/s1
InChIKeyYCRWYJSOMJXJHR-IKKUYXJHSA-N
MW348.45 g/mol
LogP3.16
Rot. Bonds2

About (4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile

(4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile (PubChem CID 121267272) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile.

Molecular Properties

Compound Name(4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile
PubChem CID121267272
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile
SMILESN#CC1c2cccc3c2[C@]24CCN(CC5CCC5)[C@@H]1[C@@H]2CCC(=O)[C@@H]4O3
InChIInChI=1S/C22H24N2O2/c23-11-15-14-5-2-6-18-19(14)22-9-10-24(12-13-3-1-4-13)20(15)16(22)7-8-17(25)21(22)26-18/h2,5-6,13,15-16,20-21H,1,3-4,7-10,12H2/t15?,16-,20-,21-,22-/m0/s1
InChIKeyYCRWYJSOMJXJHR-IKKUYXJHSA-N
XLogP3.16
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile with MolForge

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Related Compounds

(4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67492760
3-(cyclopropylmethyl)-9-hydroxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 14698178
(4R,4aR,7aR,12bS)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 90668598
methyl (E)-3-[(7aS,12bR)-3-(cyclopropylmethyl)-9-methoxy-4,12-dimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate
CID 126538949
(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70357830
4-(cyclobutylmethyl)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carbonitrile
CID 123514935
(4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 161270394
(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68538309
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
CID 138455078
(4R,4aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-3-(cyclopropylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 53467757
(4R,4aR,7aR,12bS)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-3-(cyclopropylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58443222
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile?
The IUPAC name of (4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile (CID 121267272) is (4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile.
What is the SMILES notation for (4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile?
The canonical SMILES for (4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile is N#CC1c2cccc3c2[C@]24CCN(CC5CCC5)[C@@H]1[C@@H]2CCC(=O)[C@@H]4O3.
What is the InChIKey of (4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile?
The InChIKey is YCRWYJSOMJXJHR-IKKUYXJHSA-N. The full InChI is InChI=1S/C22H24N2O2/c23-11-15-14-5-2-6-18-19(14)22-9-10-24(12-13-3-1-4-13)20(15)16(22)7-8-17(25)21(22)26-18/h2,5-6,13,15-16,20-21H,1,3-4,7-10,12H2/t15?,16-,20-,21-,22-/m0/s1.
What are the key properties of (4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile?
(4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile has a molecular weight of 348.45 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR,12bS)-3-(cyclobutylmethyl)-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-13-carbonitrile is sourced from PubChem (CID 121267272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).