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

C27H28ClN3O6 — CID 20729689

IUPACN-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclopentyl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC[C@H]2CC[C@@H](n3c(=O)c4c(C)onc4c4c(Cl)cccc43)C2)cc(OC)c1OC
InChIInChI=1S/C27H28ClN3O6/c1-14-22-24(30-37-14)23-18(28)6-5-7-19(23)31(27(22)33)17-9-8-15(10-17)13-29-26(32)16-11-20(34-2)25(36-4)21(12-16)35-3/h5-7,11-12,15,17H,8-10,13H2,1-4H3,(H,29,32)/t15-,17+/m0/s1
InChIKeyJRWPUZKAZCAWIE-DOTOQJQBSA-N
MW525.99 g/mol
LogP4.90
Rot. Bonds7

About 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

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 (PubChem CID 20729689) has the molecular formula C27H28ClN3O6 and a molecular weight of 525.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclopentyl]methyl]-3,4,5-trimethoxybenzamide
PubChem CID20729689
Molecular FormulaC27H28ClN3O6
Molecular Weight525.99 g/mol
Exact Mass525.17
IUPAC NameN-[[(1S,3R)-3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclopentyl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC[C@H]2CC[C@@H](n3c(=O)c4c(C)onc4c4c(Cl)cccc43)C2)cc(OC)c1OC
InChIInChI=1S/C27H28ClN3O6/c1-14-22-24(30-37-14)23-18(28)6-5-7-19(23)31(27(22)33)17-9-8-15(10-17)13-29-26(32)16-11-20(34-2)25(36-4)21(12-16)35-3/h5-7,11-12,15,17H,8-10,13H2,1-4H3,(H,29,32)/t15-,17+/m0/s1
InChIKeyJRWPUZKAZCAWIE-DOTOQJQBSA-N
XLogP4.90
TPSA104.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.99
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[[(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-(3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]benzamide
CID 22713974
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-cyano-3-methyl-4-oxo-[1,2]oxazolo[4,3-c]quinolin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide
CID 139958180
5-[3-(benzenesulfonylmethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one
CID 22713712
N-[[3-(3-methyl-4-oxo-[1,2]oxazolo[4,3-c][1,6]naphthyridin-5-yl)cyclohexyl]methyl]pyridine-3-carboxamide
CID 10273455
9-chloro-5-[3-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]cyclohexyl]-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one
CID 22713948
5-[3-(azidomethyl)cyclohexyl]-9-chloro-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one
CID 22714175
N-[[3-(9-chloro-3-methyl-4-oxo-[1,2]oxazolo[4,5-c]quinolin-5-yl)cyclohexyl]methyl]-5-fluoropyridine-3-carboxamide
CID 139958264
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)NC[C@H]2CC[C@@H](n3c(=O)c4c(C)onc4c4c(Cl)cccc43)C2)cc(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is JRWPUZKAZCAWIE-DOTOQJQBSA-N. The full InChI is InChI=1S/C27H28ClN3O6/c1-14-22-24(30-37-14)23-18(28)6-5-7-19(23)31(27(22)33)17-9-8-15(10-17)13-29-26(32)16-11-20(34-2)25(36-4)21(12-16)35-3/h5-7,11-12,15,17H,8-10,13H2,1-4H3,(H,29,32)/t15-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 525.99 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20729689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).