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

C27H30N2O5 — CID 24981361

IUPACmethyl (3aR,4S,9aS,9bS)-2-ethyl-4-[4-(4-methoxyphenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C27H30N2O5/c1-4-28-24(30)21-22(25(28)31)27(26(32)34-3)15-5-6-16-29(27)23(21)19-9-7-17(8-10-19)18-11-13-20(33-2)14-12-18/h7-14,21-23H,4-6,15-16H2,1-3H3/t21-,22-,23-,27+/m1/s1
InChIKeyLFCARCXHJMRREQ-ANAFOTAVSA-N
MW462.55 g/mol
LogP3.44
Rot. Bonds5

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

methyl (3aR,4S,9aS,9bS)-2-ethyl-4-[4-(4-methoxyphenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate (PubChem CID 24981361) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl (3aR,4S,9aS,9bS)-2-ethyl-4-[4-(4-methoxyphenyl)phenyl]-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)-2-ethyl-4-[4-(4-methoxyphenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
PubChem CID24981361
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Namemethyl (3aR,4S,9aS,9bS)-2-ethyl-4-[4-(4-methoxyphenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C27H30N2O5/c1-4-28-24(30)21-22(25(28)31)27(26(32)34-3)15-5-6-16-29(27)23(21)19-9-7-17(8-10-19)18-11-13-20(33-2)14-12-18/h7-14,21-23H,4-6,15-16H2,1-3H3/t21-,22-,23-,27+/m1/s1
InChIKeyLFCARCXHJMRREQ-ANAFOTAVSA-N
XLogP3.44
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,9aS,9bS)-2-ethyl-4-[4-(4-methoxyphenyl)phenyl]-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)-2-ethyl-4-[4-(4-methoxyphenyl)phenyl]-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)-2-ethyl-4-[4-(4-methoxyphenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate (CID 24981361) is methyl (3aR,4S,9aS,9bS)-2-ethyl-4-[4-(4-methoxyphenyl)phenyl]-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)-2-ethyl-4-[4-(4-methoxyphenyl)phenyl]-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)-2-ethyl-4-[4-(4-methoxyphenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate is CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(OC)cc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.
What is the InChIKey of methyl (3aR,4S,9aS,9bS)-2-ethyl-4-[4-(4-methoxyphenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The InChIKey is LFCARCXHJMRREQ-ANAFOTAVSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-4-28-24(30)21-22(25(28)31)27(26(32)34-3)15-5-6-16-29(27)23(21)19-9-7-17(8-10-19)18-11-13-20(33-2)14-12-18/h7-14,21-23H,4-6,15-16H2,1-3H3/t21-,22-,23-,27+/m1/s1.
What are the key properties of methyl (3aR,4S,9aS,9bS)-2-ethyl-4-[4-(4-methoxyphenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
methyl (3aR,4S,9aS,9bS)-2-ethyl-4-[4-(4-methoxyphenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9aS,9bS)-2-ethyl-4-[4-(4-methoxyphenyl)phenyl]-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate is sourced from PubChem (CID 24981361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).