tert-butyl 2-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)-5-(hydroxymethyl)piperidine-1-carboxylate

C22H26ClN3O5 — CID 90822179

IUPACtert-butyl 2-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)-5-(hydroxymethyl)piperidine-1-carboxylate
SMILESCc1onc2c1c(=O)n(C1CCC(CO)CN1C(=O)OC(C)(C)C)c1cccc(Cl)c21
InChIInChI=1S/C22H26ClN3O5/c1-12-17-19(24-31-12)18-14(23)6-5-7-15(18)26(20(17)28)16-9-8-13(11-27)10-25(16)21(29)30-22(2,3)4/h5-7,13,16,27H,8-11H2,1-4H3
InChIKeyBNISKGFVOQPYPO-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.24
Rot. Bonds2

About tert-butyl 2-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)-5-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl 2-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)-5-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 90822179) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is tert-butyl 2-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)-5-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)-5-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID90822179
Molecular FormulaC22H26ClN3O5
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC Nametert-butyl 2-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)-5-(hydroxymethyl)piperidine-1-carboxylate
SMILESCc1onc2c1c(=O)n(C1CCC(CO)CN1C(=O)OC(C)(C)C)c1cccc(Cl)c21
InChIInChI=1S/C22H26ClN3O5/c1-12-17-19(24-31-12)18-14(23)6-5-7-15(18)26(20(17)28)16-9-8-13(11-27)10-25(16)21(29)30-22(2,3)4/h5-7,13,16,27H,8-11H2,1-4H3
InChIKeyBNISKGFVOQPYPO-UHFFFAOYSA-N
XLogP4.24
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexane-1-carboxylate
CID 22713929
2-(tert-butylamino)-N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]acetamide
CID 22714098
5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one
CID 22714175
benzene;9-chloro-5-ethyl-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one;ethane;propanoic acid
CID 91574488
N-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclopentyl]methyl]-3,4,5-trimethoxybenzamide
CID 20729689
N-[2-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]ethyl]-2,2-dimethyl-N-phenylpropanamide
CID 139958270
5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one
CID 22713712
N-[[(1R,3S)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]-1,2-oxazole-5-carboxamide
CID 139958260
N-[[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-2-carboxamide
CID 139958335
N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclopentyl]-2-(methylamino)-2-phenylacetamide;hydrochloride
CID 22714065
N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-hydroxy-2-(3-methoxyphenyl)acetamide
CID 139958097
N-[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]-2-hydroxy-2-pyridin-2-ylacetamide
CID 22714183

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)-5-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)-5-(hydroxymethyl)piperidine-1-carboxylate (CID 90822179) is tert-butyl 2-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)-5-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)-5-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)-5-(hydroxymethyl)piperidine-1-carboxylate is Cc1onc2c1c(=O)n(C1CCC(CO)CN1C(=O)OC(C)(C)C)c1cccc(Cl)c21.
What is the InChIKey of tert-butyl 2-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)-5-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is BNISKGFVOQPYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5/c1-12-17-19(24-31-12)18-14(23)6-5-7-15(18)26(20(17)28)16-9-8-13(11-27)10-25(16)21(29)30-22(2,3)4/h5-7,13,16,27H,8-11H2,1-4H3.
What are the key properties of tert-butyl 2-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)-5-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl 2-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)-5-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 447.92 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)-5-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 90822179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).