(4R,4aS,6E,7aR,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C23H28N2O4 — CID 10763300

IUPAC(4R,4aS,6E,7aR,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCN(C)/C=C1\C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIInChI=1S/C23H28N2O4/c1-24(2)12-15-10-23(28)17-9-14-5-6-16(26)20-18(14)22(23,21(29-20)19(15)27)7-8-25(17)11-13-3-4-13/h5-6,12-13,17,21,26,28H,3-4,7-11H2,1-2H3/b15-12+/t17-,21+,22+,23-/m1/s1
InChIKeyPEKMMPRNUWEWAH-ADSZKXICSA-N
MW396.49 g/mol
LogP1.58
Rot. Bonds3

About (4R,4aS,6E,7aR,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,6E,7aR,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 10763300) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (4R,4aS,6E,7aR,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aS,6E,7aR,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID10763300
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(4R,4aS,6E,7aR,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCN(C)/C=C1\C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIInChI=1S/C23H28N2O4/c1-24(2)12-15-10-23(28)17-9-14-5-6-16(26)20-18(14)22(23,21(29-20)19(15)27)7-8-25(17)11-13-3-4-13/h5-6,12-13,17,21,26,28H,3-4,7-11H2,1-2H3/b15-12+/t17-,21+,22+,23-/m1/s1
InChIKeyPEKMMPRNUWEWAH-ADSZKXICSA-N
XLogP1.58
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4R,4aS,6E,7aR,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

(4aS,6Z,7aR,12bS)-6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10002736
6-benzylidene-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5149021
(4R,4aS,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68814116
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-6-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 67949182
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
(4R,4aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163527606
(4R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126683369
(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13307246
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;iodomethane
CID 67533950
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane
CID 112756119
(1S,2S,10R,18R)-19-(cyclopropylmethyl)-2,13-dihydroxy-11-oxa-6,8,19-triazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraene-5,7-dione
CID 12001847
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;ethanol
CID 67092181

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6E,7aR,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aS,6E,7aR,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 10763300) is (4R,4aS,6E,7aR,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aS,6E,7aR,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aS,6E,7aR,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is CN(C)/C=C1\C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O.
What is the InChIKey of (4R,4aS,6E,7aR,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is PEKMMPRNUWEWAH-ADSZKXICSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-24(2)12-15-10-23(28)17-9-14-5-6-16(26)20-18(14)22(23,21(29-20)19(15)27)7-8-25(17)11-13-3-4-13/h5-6,12-13,17,21,26,28H,3-4,7-11H2,1-2H3/b15-12+/t17-,21+,22+,23-/m1/s1.
What are the key properties of (4R,4aS,6E,7aR,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aS,6E,7aR,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 396.49 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6E,7aR,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a,9-dihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 10763300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).