(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

C22H26N2O3 — CID 58049296

IUPAC(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
SMILES[C-]#[N+]c1ccc2c3c1OC1C(O)CCC4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIInChI=1S/C22H26N2O3/c1-23-15-6-5-14-11-17-22(26)8-7-16(25)20-21(22,18(14)19(15)27-20)9-10-24(17)12-13-3-2-4-13/h5-6,13,16-17,20,25-26H,2-4,7-12H2/t16?,17-,20?,21+,22?/m1/s1
InChIKeyHGDILEZFKKMZJD-VNQBBMSWSA-N
MW366.46 g/mol
LogP2.55
Rot. Bonds2

About (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

(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 (PubChem CID 58049296) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58049296
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(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
SMILES[C-]#[N+]c1ccc2c3c1OC1C(O)CCC4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIInChI=1S/C22H26N2O3/c1-23-15-6-5-14-11-17-22(26)8-7-16(25)20-21(22,18(14)19(15)27-20)9-10-24(17)12-13-3-2-4-13/h5-6,13,16-17,20,25-26H,2-4,7-12H2/t16?,17-,20?,21+,22?/m1/s1
InChIKeyHGDILEZFKKMZJD-VNQBBMSWSA-N
XLogP2.55
TPSA57.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (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 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
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
(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
(12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 58049340
(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)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol
CID 175276758
(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
(4R,4aS,7S,7aR,12bS)-3-[(2-hydroxycyclobutyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 169441168

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]c1ccc2c3c1OC1C(O)CCC4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314.
What is the InChIKey of (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?
The InChIKey is HGDILEZFKKMZJD-VNQBBMSWSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-23-15-6-5-14-11-17-22(26)8-7-16(25)20-21(22,18(14)19(15)27-20)9-10-24(17)12-13-3-2-4-13/h5-6,13,16-17,20,25-26H,2-4,7-12H2/t16?,17-,20?,21+,22?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 366.46 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58049296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).