methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C18H23N3O3S — CID 124838827

IUPACmethyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C18H23N3O3S/c1-11-10-25-18-19-13(8-16(22)21(11)18)9-20-14-6-4-3-5-12(14)7-15(20)17(23)24-2/h8,10,12,14-15H,3-7,9H2,1-2H3/t12-,14-,15+/m1/s1
InChIKeyRHADBZSPOIPCNF-YUELXQCFSA-N
MW361.47 g/mol
LogP2.37
Rot. Bonds3

About methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124838827) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124838827
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Namemethyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C18H23N3O3S/c1-11-10-25-18-19-13(8-16(22)21(11)18)9-20-14-6-4-3-5-12(14)7-15(20)17(23)24-2/h8,10,12,14-15H,3-7,9H2,1-2H3/t12-,14-,15+/m1/s1
InChIKeyRHADBZSPOIPCNF-YUELXQCFSA-N
XLogP2.37
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidine-2-carboxylate
CID 42926266
methyl (2S,3aS,7aS)-1-[[2-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazol-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98760739
7-[(3-hydroxypiperidin-1-yl)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47103117
cis-(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7778035
tert-butyl (2R)-2-[(2S)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-2-yl]pyrrolidine-1-carboxylate
CID 98730606
7-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 60638725
7-[(4-aminopiperidin-1-yl)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119908930
2-cyclopropyl-2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]acetic acid
CID 62696181
7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47007423
methyl 1-[(7-methyl-2-oxochromen-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 47029505
methyl (2S,3aR,7aR)-1-[(5-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124740023
7-[[(3R)-3-ethylpiperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 92854225

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 124838827) is methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1cc(=O)n2c(C)csc2n1.
What is the InChIKey of methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is RHADBZSPOIPCNF-YUELXQCFSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-11-10-25-18-19-13(8-16(22)21(11)18)9-20-14-6-4-3-5-12(14)7-15(20)17(23)24-2/h8,10,12,14-15H,3-7,9H2,1-2H3/t12-,14-,15+/m1/s1.
What are the key properties of methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124838827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).