(1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol

C26H32N2O6 — CID 71531074

IUPAC(1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol
SMILESCOc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@H]1CO[C@H]2CO[C@@H]4N21
InChIInChI=1S/C26H32N2O6/c1-30-16-5-4-15-10-17-26(29)7-6-25(23-28-18(12-32-23)31-13-19(28)34-25)22-24(26,20(15)21(16)33-22)8-9-27(17)11-14-2-3-14/h4-5,14,17-19,22-23,29H,2-3,6-13H2,1H3/t17-,18+,19+,22-,23+,24+,25+,26-/m1/s1
InChIKeyZVFOOJVMOKKOEL-TZJNIZMPSA-N
MW468.55 g/mol
LogP1.37
Rot. Bonds3

About (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol

(1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol (PubChem CID 71531074) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol.

Molecular Properties

Compound Name(1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol
PubChem CID71531074
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name(1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol
SMILESCOc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@H]1CO[C@H]2CO[C@@H]4N21
InChIInChI=1S/C26H32N2O6/c1-30-16-5-4-15-10-17-26(29)7-6-25(23-28-18(12-32-23)31-13-19(28)34-25)22-24(26,20(15)21(16)33-22)8-9-27(17)11-14-2-3-14/h4-5,14,17-19,22-23,29H,2-3,6-13H2,1H3/t17-,18+,19+,22-,23+,24+,25+,26-/m1/s1
InChIKeyZVFOOJVMOKKOEL-TZJNIZMPSA-N
XLogP1.37
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(4R,4aS,7S,7aR,12bS)-7-[(2'S,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,5'-2H-1,3-oxazole]-2'-yl]-3-(cyclopropylmethyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 25209416
(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
(4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 44600349
(1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-11-methyl-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-triol
CID 10508302
(4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol
CID 46877685
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
(1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaen-2-ol;methanesulfonic acid
CID 42608526
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
(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
3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a,9'-diol
CID 73193162

Frequently Asked Questions

What is the IUPAC name of (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol?
The IUPAC name of (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol (CID 71531074) is (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol.
What is the SMILES notation for (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol?
The canonical SMILES for (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol is COc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@H]1CO[C@H]2CO[C@@H]4N21.
What is the InChIKey of (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol?
The InChIKey is ZVFOOJVMOKKOEL-TZJNIZMPSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-30-16-5-4-15-10-17-26(29)7-6-25(23-28-18(12-32-23)31-13-19(28)34-25)22-24(26,20(15)21(16)33-22)8-9-27(17)11-14-2-3-14/h4-5,14,17-19,22-23,29H,2-3,6-13H2,1H3/t17-,18+,19+,22-,23+,24+,25+,26-/m1/s1.
What are the key properties of (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol?
(1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol has a molecular weight of 468.55 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol is sourced from PubChem (CID 71531074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).