3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

C22H28N2O4 — CID 75054725

IUPAC3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
SMILESNC(=O)c1ccc2c3c1OC1C(O)CCC4(O)C(C2)N(CC2CCC2)CCC314
InChIInChI=1S/C22H28N2O4/c23-20(26)14-5-4-13-10-16-22(27)7-6-15(25)19-21(22,17(13)18(14)28-19)8-9-24(16)11-12-2-1-3-12/h4-5,12,15-16,19,25,27H,1-3,6-11H2,(H2,23,26)
InChIKeyFCWIXGWALZNKAB-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.10
Rot. Bonds3

About 3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (PubChem CID 75054725) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.

Molecular Properties

Compound Name3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
PubChem CID75054725
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
SMILESNC(=O)c1ccc2c3c1OC1C(O)CCC4(O)C(C2)N(CC2CCC2)CCC314
InChIInChI=1S/C22H28N2O4/c23-20(26)14-5-4-13-10-16-22(27)7-6-15(25)19-21(22,17(13)18(14)28-19)8-9-24(16)11-12-2-1-3-12/h4-5,12,15-16,19,25,27H,1-3,6-11H2,(H2,23,26)
InChIKeyFCWIXGWALZNKAB-UHFFFAOYSA-N
XLogP1.10
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide with MolForge

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Related Compounds

(4S,4aR,7R,7aS,12bR)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 133126394
(4R,4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 23581814
(4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 171035712
(4S,4aR,7aS,12bR)-3-(cyclobutylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 118533845
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
(4R,12bS)-3-(cyclobutylmethyl)-9-isocyano-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 58049296
(4R,4aS,7S,12bS)-3-(cyclobutylmethyl)-9-(2-methoxyethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 59200787
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 10021946
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-(1H-pyrrole-2-carbonylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 58615199
(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 71004284
(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 59200785
4-[[(4R,4aS,7S,7aR)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonylamino]benzoic acid
CID 53311767

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The IUPAC name of 3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (CID 75054725) is 3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.
What is the SMILES notation for 3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The canonical SMILES for 3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is NC(=O)c1ccc2c3c1OC1C(O)CCC4(O)C(C2)N(CC2CCC2)CCC314.
What is the InChIKey of 3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
The InChIKey is FCWIXGWALZNKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c23-20(26)14-5-4-13-10-16-22(27)7-6-15(25)19-21(22,17(13)18(14)28-19)8-9-24(16)11-12-2-1-3-12/h4-5,12,15-16,19,25,27H,1-3,6-11H2,(H2,23,26).
What are the key properties of 3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?
3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is sourced from PubChem (CID 75054725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).