[(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate

C23H27ClN2O5 — CID 59845707

IUPAC[(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)n1ccc2c(C(=O)NCC3(O)CC4CCC3C4)c(Cl)ccc2c1=O
InChIInChI=1S/C23H27ClN2O5/c1-13(11-31-14(2)27)26-8-7-17-18(22(26)29)5-6-19(24)20(17)21(28)25-12-23(30)10-15-3-4-16(23)9-15/h5-8,13,15-16,30H,3-4,9-12H2,1-2H3,(H,25,28)/t13-,15?,16?,23?/m1/s1
InChIKeyMVSORFYYSZFZKM-JSUMEXJRSA-N
MW446.93 g/mol
LogP3.06
Rot. Bonds6

About [(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate

[(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate (PubChem CID 59845707) has the molecular formula C23H27ClN2O5 and a molecular weight of 446.93 g/mol. Its IUPAC name is [(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate
PubChem CID59845707
Molecular FormulaC23H27ClN2O5
Molecular Weight446.93 g/mol
Exact Mass446.16
IUPAC Name[(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](C)n1ccc2c(C(=O)NCC3(O)CC4CCC3C4)c(Cl)ccc2c1=O
InChIInChI=1S/C23H27ClN2O5/c1-13(11-31-14(2)27)26-8-7-17-18(22(26)29)5-6-19(24)20(17)21(28)25-12-23(30)10-15-3-4-16(23)9-15/h5-8,13,15-16,30H,3-4,9-12H2,1-2H3,(H,25,28)/t13-,15?,16?,23?/m1/s1
InChIKeyMVSORFYYSZFZKM-JSUMEXJRSA-N
XLogP3.06
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate with MolForge

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Related Compounds

[(2R)-2-[6-chloro-5-[(1-hydroxycycloheptyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate;6-chloro-N-[(1-hydroxycycloheptyl)methyl]-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinoline-5-carboxamide
CID 160733585
2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide
CID 70283788
6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide
CID 145475288
6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide
CID 70286146
2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate
CID 66648904
[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate
CID 59515825
[(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate
CID 59845728
acetic acid;[(2R)-2-(5-iodo-1-oxoisoquinolin-2-yl)propyl] acetate
CID 162322187
[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate
CID 59515745
1-(2-hydroxy-2-bicyclo[2.2.1]heptanyl)propan-2-one
CID 130036822
1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 11540527
3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid
CID 11503827

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate?
The IUPAC name of [(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate (CID 59845707) is [(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate.
What is the SMILES notation for [(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate?
The canonical SMILES for [(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate is CC(=O)OC[C@@H](C)n1ccc2c(C(=O)NCC3(O)CC4CCC3C4)c(Cl)ccc2c1=O.
What is the InChIKey of [(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate?
The InChIKey is MVSORFYYSZFZKM-JSUMEXJRSA-N. The full InChI is InChI=1S/C23H27ClN2O5/c1-13(11-31-14(2)27)26-8-7-17-18(22(26)29)5-6-19(24)20(17)21(28)25-12-23(30)10-15-3-4-16(23)9-15/h5-8,13,15-16,30H,3-4,9-12H2,1-2H3,(H,25,28)/t13-,15?,16?,23?/m1/s1.
What are the key properties of [(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate?
[(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate has a molecular weight of 446.93 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate is sourced from PubChem (CID 59845707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).