methyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate

C22H23N3O6 — CID 124865559

IUPACmethyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21
InChIInChI=1S/C22H23N3O6/c1-12(26)14-6-8-17-22(11-23,21(28)31-4)18(19(20(24)27)25(17)10-14)13-5-7-15(29-2)16(9-13)30-3/h5-10,17-19H,1-4H3,(H2,24,27)/t17-,18+,19-,22-/m0/s1
InChIKeyWRTHZMHZNDOZGW-WEMPKCCASA-N
MW425.44 g/mol
LogP1.05
Rot. Bonds6

About methyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate

methyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate (PubChem CID 124865559) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
PubChem CID124865559
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Namemethyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21
InChIInChI=1S/C22H23N3O6/c1-12(26)14-6-8-17-22(11-23,21(28)31-4)18(19(20(24)27)25(17)10-14)13-5-7-15(29-2)16(9-13)30-3/h5-10,17-19H,1-4H3,(H2,24,27)/t17-,18+,19-,22-/m0/s1
InChIKeyWRTHZMHZNDOZGW-WEMPKCCASA-N
XLogP1.05
TPSA131.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate with MolForge

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Related Compounds

ethyl 6-acetyl-3-carbamoyl-1-cyano-2-(3-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 56688344
ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(4-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 11899267
ethyl (1S,2R,3R,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-phenyl-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 11872993
ethyl 6-acetyl-2-(4-butoxyphenyl)-3-carbamoyl-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 5230890
ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 3519627
ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 100852852
6-acetyl-1,1-dicyano-2-(3-fluorophenyl)-3,8a-dihydro-2H-indolizine-3-carboxamide
CID 4118256
methyl (1R,2R,3S,3aR)-1-(3-bromo-4-methoxybenzoyl)-3-cyano-2-(3,4-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 98456764
(2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide
CID 11835776
ethyl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-(2-fluorophenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 1270670
propan-2-yl (1R,2R,3S,8aS)-3,6-dicarbamoyl-1-cyano-2-[2-(trifluoromethyl)phenyl]-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 51664795
(2R,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 41021072

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The IUPAC name of methyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate (CID 124865559) is methyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate is COC(=O)[C@]1(C#N)[C@H](c2ccc(OC)c(OC)c2)[C@@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21.
What is the InChIKey of methyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
The InChIKey is WRTHZMHZNDOZGW-WEMPKCCASA-N. The full InChI is InChI=1S/C22H23N3O6/c1-12(26)14-6-8-17-22(11-23,21(28)31-4)18(19(20(24)27)25(17)10-14)13-5-7-15(29-2)16(9-13)30-3/h5-10,17-19H,1-4H3,(H2,24,27)/t17-,18+,19-,22-/m0/s1.
What are the key properties of methyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate?
methyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,8aS)-6-acetyl-3-carbamoyl-1-cyano-2-(3,4-dimethoxyphenyl)-3,8a-dihydro-2H-indolizine-1-carboxylate is sourced from PubChem (CID 124865559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).