ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate

C33H29FN4O4S — CID 10196831

IUPACethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(F)cc2)nc2c(c1-c1ncc(C(=O)N[C@@H]3CCc4ccccc43)s1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C33H29FN4O4S/c1-2-42-33(41)26-23(16-18-9-12-20(34)13-10-18)36-29-24-8-5-15-38(24)32(40)28(29)27(26)31-35-17-25(43-31)30(39)37-22-14-11-19-6-3-4-7-21(19)22/h3-4,6-7,9-10,12-13,17,22,24H,2,5,8,11,14-16H2,1H3,(H,37,39)/t22-,24+/m1/s1
InChIKeyQGXJABBMAQOEBL-VWNXMTODSA-N
MW596.68 g/mol
LogP5.82
Rot. Bonds7

About ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate

ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate (PubChem CID 10196831) has the molecular formula C33H29FN4O4S and a molecular weight of 596.68 g/mol. Its IUPAC name is ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
PubChem CID10196831
Molecular FormulaC33H29FN4O4S
Molecular Weight596.68 g/mol
Exact Mass596.19
IUPAC Nameethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(Cc2ccc(F)cc2)nc2c(c1-c1ncc(C(=O)N[C@@H]3CCc4ccccc43)s1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C33H29FN4O4S/c1-2-42-33(41)26-23(16-18-9-12-20(34)13-10-18)36-29-24-8-5-15-38(24)32(40)28(29)27(26)31-35-17-25(43-31)30(39)37-22-14-11-19-6-3-4-7-21(19)22/h3-4,6-7,9-10,12-13,17,22,24H,2,5,8,11,14-16H2,1H3,(H,37,39)/t22-,24+/m1/s1
InChIKeyQGXJABBMAQOEBL-VWNXMTODSA-N
XLogP5.82
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The IUPAC name of ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate (CID 10196831) is ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate.
What is the SMILES notation for ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The canonical SMILES for ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate is CCOC(=O)c1c(Cc2ccc(F)cc2)nc2c(c1-c1ncc(C(=O)N[C@@H]3CCc4ccccc43)s1)C(=O)N1CCC[C@@H]21.
What is the InChIKey of ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The InChIKey is QGXJABBMAQOEBL-VWNXMTODSA-N. The full InChI is InChI=1S/C33H29FN4O4S/c1-2-42-33(41)26-23(16-18-9-12-20(34)13-10-18)36-29-24-8-5-15-38(24)32(40)28(29)27(26)31-35-17-25(43-31)30(39)37-22-14-11-19-6-3-4-7-21(19)22/h3-4,6-7,9-10,12-13,17,22,24H,2,5,8,11,14-16H2,1H3,(H,37,39)/t22-,24+/m1/s1.
What are the key properties of ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate has a molecular weight of 596.68 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate is sourced from PubChem (CID 10196831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).