methyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate

C23H30N2O5S — CID 24981469

IUPACmethyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
SMILESCCCSc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC
InChIInChI=1S/C23H30N2O5S/c1-5-12-31-16-9-8-14(13-15(16)29-3)19-17-18(21(27)24(2)20(17)26)23(22(28)30-4)10-6-7-11-25(19)23/h8-9,13,17-19H,5-7,10-12H2,1-4H3/t17-,18-,19-,23+/m1/s1
InChIKeyAGYHSCJITHWKGG-ZQAYVECASA-N
MW446.57 g/mol
LogP2.88
Rot. Bonds6

About methyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate

methyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate (PubChem CID 24981469) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is methyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
PubChem CID24981469
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Namemethyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
SMILESCCCSc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC
InChIInChI=1S/C23H30N2O5S/c1-5-12-31-16-9-8-14(13-15(16)29-3)19-17-18(21(27)24(2)20(17)26)23(22(28)30-4)10-6-7-11-25(19)23/h8-9,13,17-19H,5-7,10-12H2,1-4H3/t17-,18-,19-,23+/m1/s1
InChIKeyAGYHSCJITHWKGG-ZQAYVECASA-N
XLogP2.88
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The IUPAC name of methyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate (CID 24981469) is methyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate.
What is the SMILES notation for methyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The canonical SMILES for methyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate is CCCSc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC.
What is the InChIKey of methyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The InChIKey is AGYHSCJITHWKGG-ZQAYVECASA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-5-12-31-16-9-8-14(13-15(16)29-3)19-17-18(21(27)24(2)20(17)26)23(22(28)30-4)10-6-7-11-25(19)23/h8-9,13,17-19H,5-7,10-12H2,1-4H3/t17-,18-,19-,23+/m1/s1.
What are the key properties of methyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
methyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate is sourced from PubChem (CID 24981469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).