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

C27H28Cl2N2O5 — CID 42601082

IUPACmethyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-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(Cl)c(Cl)c4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C27H28Cl2N2O5/c1-4-30-24(32)21-22(25(30)33)27(26(34)36-3)11-5-6-12-31(27)23(21)16-7-9-17(20(14-16)35-2)15-8-10-18(28)19(29)13-15/h7-10,13-14,21-23H,4-6,11-12H2,1-3H3/t21-,22-,23-,27+/m1/s1
InChIKeyJJEIFRDWZHBNQT-ANAFOTAVSA-N
MW531.44 g/mol
LogP4.74
Rot. Bonds5

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

methyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate (PubChem CID 42601082) has the molecular formula C27H28Cl2N2O5 and a molecular weight of 531.44 g/mol. Its IUPAC name is methyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-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-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
PubChem CID42601082
Molecular FormulaC27H28Cl2N2O5
Molecular Weight531.44 g/mol
Exact Mass530.14
IUPAC Namemethyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-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(Cl)c(Cl)c4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C27H28Cl2N2O5/c1-4-30-24(32)21-22(25(30)33)27(26(34)36-3)11-5-6-12-31(27)23(21)16-7-9-17(20(14-16)35-2)15-8-10-18(28)19(29)13-15/h7-10,13-14,21-23H,4-6,11-12H2,1-3H3/t21-,22-,23-,27+/m1/s1
InChIKeyJJEIFRDWZHBNQT-ANAFOTAVSA-N
XLogP4.74
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 54.74
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)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-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-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-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-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate (CID 42601082) is methyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-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-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-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-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-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(Cl)c(Cl)c4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.
What is the InChIKey of methyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The InChIKey is JJEIFRDWZHBNQT-ANAFOTAVSA-N. The full InChI is InChI=1S/C27H28Cl2N2O5/c1-4-30-24(32)21-22(25(30)33)27(26(34)36-3)11-5-6-12-31(27)23(21)16-7-9-17(20(14-16)35-2)15-8-10-18(28)19(29)13-15/h7-10,13-14,21-23H,4-6,11-12H2,1-3H3/t21-,22-,23-,27+/m1/s1.
What are the key properties of methyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
methyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate has a molecular weight of 531.44 g/mol, XLogP of 4.74, 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)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate is sourced from PubChem (CID 42601082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).