methyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate

C18H17N3O5 — CID 97195665

IUPACmethyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2ccn(Cc3noc([C@H]4CCCO4)n3)c(=O)c2c1
InChIInChI=1S/C18H17N3O5/c1-24-18(23)12-5-4-11-6-7-21(17(22)13(11)9-12)10-15-19-16(26-20-15)14-3-2-8-25-14/h4-7,9,14H,2-3,8,10H2,1H3/t14-/m1/s1
InChIKeyKLCHLBVTIWRIFQ-CQSZACIVSA-N
MW355.35 g/mol
LogP2.07
Rot. Bonds4

About methyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate

methyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate (PubChem CID 97195665) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is methyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate
PubChem CID97195665
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Namemethyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate
SMILESCOC(=O)c1ccc2ccn(Cc3noc([C@H]4CCCO4)n3)c(=O)c2c1
InChIInChI=1S/C18H17N3O5/c1-24-18(23)12-5-4-11-6-7-21(17(22)13(11)9-12)10-15-19-16(26-20-15)14-3-2-8-25-14/h4-7,9,14H,2-3,8,10H2,1H3/t14-/m1/s1
InChIKeyKLCHLBVTIWRIFQ-CQSZACIVSA-N
XLogP2.07
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxoisoquinoline-7-carboxylate
CID 72841117
1-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 97198798
methyl 4-[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]benzoate
CID 129370564
2-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]phthalazin-1-one
CID 72859561
methyl 2-methylsulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 7849277
3-methyl-4-oxo-N-[2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]phthalazine-1-carboxamide
CID 86284289
7-methyl-4-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzothiazin-3-one
CID 97189786
1,5,6-trimethyl-2-oxo-N-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridine-3-carboxamide
CID 126443305
methyl 2-(2-anilinoethyl)-1-oxoisoquinoline-7-carboxylate
CID 123998669
methyl 2-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1-oxoisoquinoline-7-carboxylate
CID 97209451
methyl 2-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1-oxoisoquinoline-7-carboxylate
CID 97209450
4-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,4-benzothiazin-3-one
CID 97188640

Frequently Asked Questions

What is the IUPAC name of methyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate?
The IUPAC name of methyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate (CID 97195665) is methyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate.
What is the SMILES notation for methyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate?
The canonical SMILES for methyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate is COC(=O)c1ccc2ccn(Cc3noc([C@H]4CCCO4)n3)c(=O)c2c1.
What is the InChIKey of methyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate?
The InChIKey is KLCHLBVTIWRIFQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-24-18(23)12-5-4-11-6-7-21(17(22)13(11)9-12)10-15-19-16(26-20-15)14-3-2-8-25-14/h4-7,9,14H,2-3,8,10H2,1H3/t14-/m1/s1.
What are the key properties of methyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate?
methyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate has a molecular weight of 355.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxo-2-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]isoquinoline-7-carboxylate is sourced from PubChem (CID 97195665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).