propan-2-yl 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethenyl]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylate

C36H38N4O5 — CID 175336987

IUPACpropan-2-yl 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethenyl]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylate
SMILESC=C(c1cc(O)c2c3c1C[C@@H]1[C@@H]4C=C[C@H](O)[C@H](O2)[C@]34CCN1C)c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cnn(C)c3)cn12
InChIInChI=1S/C36H38N4O5/c1-18(2)44-35(43)25-12-23-11-21(22-15-37-39(6)16-22)17-40(23)32(20(25)4)19(3)24-14-30(42)33-31-26(24)13-28-27-7-8-29(41)34(45-33)36(27,31)9-10-38(28)5/h7-8,11-12,14-18,27-29,34,41-42H,3,9-10,13H2,1-2,4-6H3/t27-,28+,29-,34-,36-/m0/s1
InChIKeyRBEQEEBSNUJLCF-TVHJPGKLSA-N
MW606.72 g/mol
LogP4.79
Rot. Bonds5

About propan-2-yl 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethenyl]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylate

propan-2-yl 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethenyl]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylate (PubChem CID 175336987) has the molecular formula C36H38N4O5 and a molecular weight of 606.72 g/mol. Its IUPAC name is propan-2-yl 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethenyl]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethenyl]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylate
PubChem CID175336987
Molecular FormulaC36H38N4O5
Molecular Weight606.72 g/mol
Exact Mass606.28
IUPAC Namepropan-2-yl 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethenyl]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylate
SMILESC=C(c1cc(O)c2c3c1C[C@@H]1[C@@H]4C=C[C@H](O)[C@H](O2)[C@]34CCN1C)c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cnn(C)c3)cn12
InChIInChI=1S/C36H38N4O5/c1-18(2)44-35(43)25-12-23-11-21(22-15-37-39(6)16-22)17-40(23)32(20(25)4)19(3)24-14-30(42)33-31-26(24)13-28-27-7-8-29(41)34(45-33)36(27,31)9-10-38(28)5/h7-8,11-12,14-18,27-29,34,41-42H,3,9-10,13H2,1-2,4-6H3/t27-,28+,29-,34-,36-/m0/s1
InChIKeyRBEQEEBSNUJLCF-TVHJPGKLSA-N
XLogP4.79
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze propan-2-yl 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethenyl]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethenyl]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylate?
The IUPAC name of propan-2-yl 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethenyl]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylate (CID 175336987) is propan-2-yl 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethenyl]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylate.
What is the SMILES notation for propan-2-yl 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethenyl]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylate?
The canonical SMILES for propan-2-yl 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethenyl]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylate is C=C(c1cc(O)c2c3c1C[C@@H]1[C@@H]4C=C[C@H](O)[C@H](O2)[C@]34CCN1C)c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cnn(C)c3)cn12.
What is the InChIKey of propan-2-yl 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethenyl]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylate?
The InChIKey is RBEQEEBSNUJLCF-TVHJPGKLSA-N. The full InChI is InChI=1S/C36H38N4O5/c1-18(2)44-35(43)25-12-23-11-21(22-15-37-39(6)16-22)17-40(23)32(20(25)4)19(3)24-14-30(42)33-31-26(24)13-28-27-7-8-29(41)34(45-33)36(27,31)9-10-38(28)5/h7-8,11-12,14-18,27-29,34,41-42H,3,9-10,13H2,1-2,4-6H3/t27-,28+,29-,34-,36-/m0/s1.
What are the key properties of propan-2-yl 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethenyl]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylate?
propan-2-yl 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethenyl]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylate has a molecular weight of 606.72 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[1-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]ethenyl]-6-methyl-2-(1-methylpyrazol-4-yl)indolizine-7-carboxylate is sourced from PubChem (CID 175336987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).