[(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane

C37H64N2O7 — CID 143836113

IUPAC[(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane
SMILESCC.CCC.CCNC(=O)Oc1ccc(C)c2c1O[C@H]1C(OC)C([C@@](C)(O)C(C)(C)C)CC3C(C)N(CC4CC4)CCC231.O=CO
InChIInChI=1S/C31H48N2O5.C3H8.C2H6.CH2O2/c1-9-32-28(34)37-23-13-10-18(2)24-26(23)38-27-25(36-8)22(30(7,35)29(4,5)6)16-21-19(3)33(17-20-11-12-20)15-14-31(21,24)27;1-3-2;1-2;2-1-3/h10,13,19-22,25,27,35H,9,11-12,14-17H2,1-8H3,(H,32,34);3H2,1-2H3;1-2H3;1H,(H,2,3)/t19?,21?,22?,25?,27-,30+,31?;;;/m0.../s1
InChIKeyXRZXAIGRDZPQPG-VXTOSSEASA-N
MW648.93 g/mol
LogP7.20
Rot. Bonds6

About [(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane

[(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane (PubChem CID 143836113) has the molecular formula C37H64N2O7 and a molecular weight of 648.93 g/mol. Its IUPAC name is [(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane.

Molecular Properties

Compound Name[(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane
PubChem CID143836113
Molecular FormulaC37H64N2O7
Molecular Weight648.93 g/mol
Exact Mass648.47
IUPAC Name[(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane
SMILESCC.CCC.CCNC(=O)Oc1ccc(C)c2c1O[C@H]1C(OC)C([C@@](C)(O)C(C)(C)C)CC3C(C)N(CC4CC4)CCC231.O=CO
InChIInChI=1S/C31H48N2O5.C3H8.C2H6.CH2O2/c1-9-32-28(34)37-23-13-10-18(2)24-26(23)38-27-25(36-8)22(30(7,35)29(4,5)6)16-21-19(3)33(17-20-11-12-20)15-14-31(21,24)27;1-3-2;1-2;2-1-3/h10,13,19-22,25,27,35H,9,11-12,14-17H2,1-8H3,(H,32,34);3H2,1-2H3;1-2H3;1H,(H,2,3)/t19?,21?,22?,25?,27-,30+,31?;;;/m0.../s1
InChIKeyXRZXAIGRDZPQPG-VXTOSSEASA-N
XLogP7.20
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.93
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane 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

(4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 155462729
chloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate
CID 145271311
(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
(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
(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
(4R,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4a-propyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 129151198
2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane
CID 143710927
2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 143710928
(1S,2S,6R,14R,16R,17S)-5-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[14.2.2.12,8.01,6.02,14.012,21]henicosa-8(21),9,11-triene-11-carboxamide
CID 168763264
(1S,5R,15R,16S,17S,19S)-4-(cyclopropylmethyl)-17-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-14-oxa-4-azahexacyclo[11.6.1.01,15.05,19.07,20.08,11]icosa-7(20),8(11),12-triene-12,16-diol
CID 86711659
4-[[(6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxycarbonylamino]-2-methylbenzoic acid
CID 53311686
[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] propyl carbonate
CID 10007824

Frequently Asked Questions

What is the IUPAC name of [(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane?
The IUPAC name of [(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane (CID 143836113) is [(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane.
What is the SMILES notation for [(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane?
The canonical SMILES for [(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane is CC.CCC.CCNC(=O)Oc1ccc(C)c2c1O[C@H]1C(OC)C([C@@](C)(O)C(C)(C)C)CC3C(C)N(CC4CC4)CCC231.O=CO.
What is the InChIKey of [(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane?
The InChIKey is XRZXAIGRDZPQPG-VXTOSSEASA-N. The full InChI is InChI=1S/C31H48N2O5.C3H8.C2H6.CH2O2/c1-9-32-28(34)37-23-13-10-18(2)24-26(23)38-27-25(36-8)22(30(7,35)29(4,5)6)16-21-19(3)33(17-20-11-12-20)15-14-31(21,24)27;1-3-2;1-2;2-1-3/h10,13,19-22,25,27,35H,9,11-12,14-17H2,1-8H3,(H,32,34);3H2,1-2H3;1-2H3;1H,(H,2,3)/t19?,21?,22?,25?,27-,30+,31?;;;/m0.../s1.
What are the key properties of [(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane?
[(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane has a molecular weight of 648.93 g/mol, XLogP of 7.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane is sourced from PubChem (CID 143836113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).