bis((4S,4aS,7aS,12bR)-3-(cyclopropylmethyl)-9-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]);phenyl (4S,7aR,12bR)-7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate

C71H83N3O9 — CID 159722919

IUPACbis((4S,4aS,7aS,12bR)-3-(cyclopropylmethyl)-9-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]);phenyl (4S,7aR,12bR)-7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
SMILESCC1=CCC2[C@@H]3Cc4ccc(C)c5c4[C@]2(CCN3C(=O)Oc2ccccc2)[C@@H]1O5.Cc1ccc2c3c1O[C@@H]1C4(CC[C@@H]5[C@H](C2)N(CC2CC2)CC[C@]351)OCCO4.Cc1ccc2c3c1O[C@@H]1C4(CC[C@@H]5[C@H](C2)N(CC2CC2)CC[C@]351)OCCO4
InChIInChI=1S/C25H25NO3.2C23H29NO3/c1-15-8-10-17-14-20-19-11-9-16(2)23-25(19,21(17)22(15)29-23)12-13-26(20)24(27)28-18-6-4-3-5-7-18;2*1-14-2-5-16-12-18-17-6-7-23(25-10-11-26-23)21-22(17,19(16)20(14)27-21)8-9-24(18)13-15-3-4-15/h3-10,19-20,23H,11-14H2,1-2H3;2*2,5,15,17-18,21H,3-4,6-13H2,1H3/t19?,20-,23+,25+;2*17-,18+,21+,22-/m011/s1
InChIKeyNAGNLKSEPDWAIK-RNAODJRISA-N
MW1122.46 g/mol
LogP11.16
Rot. Bonds5

About bis((4S,4aS,7aS,12bR)-3-(cyclopropylmethyl)-9-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]);phenyl (4S,7aR,12bR)-7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate

bis((4S,4aS,7aS,12bR)-3-(cyclopropylmethyl)-9-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]);phenyl (4S,7aR,12bR)-7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate (PubChem CID 159722919) has the molecular formula C71H83N3O9 and a molecular weight of 1122.46 g/mol. Its IUPAC name is bis((4S,4aS,7aS,12bR)-3-(cyclopropylmethyl)-9-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]);phenyl (4S,7aR,12bR)-7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namebis((4S,4aS,7aS,12bR)-3-(cyclopropylmethyl)-9-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]);phenyl (4S,7aR,12bR)-7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
PubChem CID159722919
Molecular FormulaC71H83N3O9
Molecular Weight1122.46 g/mol
Exact Mass1121.61
IUPAC Namebis((4S,4aS,7aS,12bR)-3-(cyclopropylmethyl)-9-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]);phenyl (4S,7aR,12bR)-7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
SMILESCC1=CCC2[C@@H]3Cc4ccc(C)c5c4[C@]2(CCN3C(=O)Oc2ccccc2)[C@@H]1O5.Cc1ccc2c3c1O[C@@H]1C4(CC[C@@H]5[C@H](C2)N(CC2CC2)CC[C@]351)OCCO4.Cc1ccc2c3c1O[C@@H]1C4(CC[C@@H]5[C@H](C2)N(CC2CC2)CC[C@]351)OCCO4
InChIInChI=1S/C25H25NO3.2C23H29NO3/c1-15-8-10-17-14-20-19-11-9-16(2)23-25(19,21(17)22(15)29-23)12-13-26(20)24(27)28-18-6-4-3-5-7-18;2*1-14-2-5-16-12-18-17-6-7-23(25-10-11-26-23)21-22(17,19(16)20(14)27-21)8-9-24(18)13-15-3-4-15/h3-10,19-20,23H,11-14H2,1-2H3;2*2,5,15,17-18,21H,3-4,6-13H2,1H3/t19?,20-,23+,25+;2*17-,18+,21+,22-/m011/s1
InChIKeyNAGNLKSEPDWAIK-RNAODJRISA-N
XLogP11.16
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.46
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze bis((4S,4aS,7aS,12bR)-3-(cyclopropylmethyl)-9-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]);phenyl (4S,7aR,12bR)-7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis((4S,4aS,7aS,12bR)-3-(cyclopropylmethyl)-9-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]);phenyl (4S,7aR,12bR)-7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?
The IUPAC name of bis((4S,4aS,7aS,12bR)-3-(cyclopropylmethyl)-9-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]);phenyl (4S,7aR,12bR)-7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate (CID 159722919) is bis((4S,4aS,7aS,12bR)-3-(cyclopropylmethyl)-9-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]);phenyl (4S,7aR,12bR)-7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate.
What is the SMILES notation for bis((4S,4aS,7aS,12bR)-3-(cyclopropylmethyl)-9-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]);phenyl (4S,7aR,12bR)-7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?
The canonical SMILES for bis((4S,4aS,7aS,12bR)-3-(cyclopropylmethyl)-9-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]);phenyl (4S,7aR,12bR)-7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate is CC1=CCC2[C@@H]3Cc4ccc(C)c5c4[C@]2(CCN3C(=O)Oc2ccccc2)[C@@H]1O5.Cc1ccc2c3c1O[C@@H]1C4(CC[C@@H]5[C@H](C2)N(CC2CC2)CC[C@]351)OCCO4.Cc1ccc2c3c1O[C@@H]1C4(CC[C@@H]5[C@H](C2)N(CC2CC2)CC[C@]351)OCCO4.
What is the InChIKey of bis((4S,4aS,7aS,12bR)-3-(cyclopropylmethyl)-9-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]);phenyl (4S,7aR,12bR)-7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?
The InChIKey is NAGNLKSEPDWAIK-RNAODJRISA-N. The full InChI is InChI=1S/C25H25NO3.2C23H29NO3/c1-15-8-10-17-14-20-19-11-9-16(2)23-25(19,21(17)22(15)29-23)12-13-26(20)24(27)28-18-6-4-3-5-7-18;2*1-14-2-5-16-12-18-17-6-7-23(25-10-11-26-23)21-22(17,19(16)20(14)27-21)8-9-24(18)13-15-3-4-15/h3-10,19-20,23H,11-14H2,1-2H3;2*2,5,15,17-18,21H,3-4,6-13H2,1H3/t19?,20-,23+,25+;2*17-,18+,21+,22-/m011/s1.
What are the key properties of bis((4S,4aS,7aS,12bR)-3-(cyclopropylmethyl)-9-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]);phenyl (4S,7aR,12bR)-7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?
bis((4S,4aS,7aS,12bR)-3-(cyclopropylmethyl)-9-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]);phenyl (4S,7aR,12bR)-7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate has a molecular weight of 1122.46 g/mol, XLogP of 11.16, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4S,4aS,7aS,12bR)-3-(cyclopropylmethyl)-9-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]);phenyl (4S,7aR,12bR)-7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate is sourced from PubChem (CID 159722919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).