(4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

C22H28N2O3 — CID 59965599

IUPAC(4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
SMILESCNC1C=CC2(O)[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)C1O5
InChIInChI=1S/C22H28N2O3/c1-23-15-7-8-22(25)17-11-14-5-6-16(26-2)19-18(14)21(22,20(15)27-19)9-10-24(17)12-13-3-4-13/h5-8,13,15,17,20,23,25H,3-4,9-12H2,1-2H3/t15?,17-,20?,21-,22?/m0/s1
InChIKeyZLQPCCVWVLMIMF-BBNDVKDOSA-N
MW368.48 g/mol
LogP1.62
Rot. Bonds4

About (4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

(4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (PubChem CID 59965599) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

Molecular Properties

Compound Name(4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
PubChem CID59965599
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
SMILESCNC1C=CC2(O)[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)C1O5
InChIInChI=1S/C22H28N2O3/c1-23-15-7-8-22(25)17-11-14-5-6-16(26-2)19-18(14)21(22,20(15)27-19)9-10-24(17)12-13-3-4-13/h5-8,13,15,17,20,23,25H,3-4,9-12H2,1-2H3/t15?,17-,20?,21-,22?/m0/s1
InChIKeyZLQPCCVWVLMIMF-BBNDVKDOSA-N
XLogP1.62
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol with MolForge

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Related Compounds

(4aR,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 146648848
(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
(4R,4aS,7aS,12bS)-7-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 163658025
(2S)-2-[(4R,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 166672894
(4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 15969141
5-(cyclopropylmethyl)-16-(hydroxymethyl)-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-ol
CID 123381922
(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 44609362
S-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate
CID 54262131
5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol
CID 53461497
(2S)-2-[(4R,4aS,6S,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-7,9-dimethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 155439287
(1R,2S,6S,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid
CID 59939575
(2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 166672902

Frequently Asked Questions

What is the IUPAC name of (4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The IUPAC name of (4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (CID 59965599) is (4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.
What is the SMILES notation for (4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The canonical SMILES for (4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is CNC1C=CC2(O)[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)C1O5.
What is the InChIKey of (4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The InChIKey is ZLQPCCVWVLMIMF-BBNDVKDOSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-23-15-7-8-22(25)17-11-14-5-6-16(26-2)19-18(14)21(22,20(15)27-19)9-10-24(17)12-13-3-4-13/h5-8,13,15,17,20,23,25H,3-4,9-12H2,1-2H3/t15?,17-,20?,21-,22?/m0/s1.
What are the key properties of (4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
(4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol has a molecular weight of 368.48 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is sourced from PubChem (CID 59965599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).