[(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

C44H56Cl2N4O9 — CID 160733585

IUPAC[(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
SMILESCC(=O)OC[C@@H](C)n1ccc2c(C(=O)NCC3(O)CCCCCC3)c(Cl)ccc2c1=O.C[C@H](CO)n1ccc2c(C(=O)NCC3(O)CCCCCC3)c(Cl)ccc2c1=O
InChIInChI=1S/C23H29ClN2O5.C21H27ClN2O4/c1-15(13-31-16(2)27)26-12-9-17-18(22(26)29)7-8-19(24)20(17)21(28)25-14-23(30)10-5-3-4-6-11-23;1-14(12-25)24-11-8-15-16(20(24)27)6-7-17(22)18(15)19(26)23-13-21(28)9-4-2-3-5-10-21/h7-9,12,15,30H,3-6,10-11,13-14H2,1-2H3,(H,25,28);6-8,11,14,25,28H,2-5,9-10,12-13H2,1H3,(H,23,26)/t15-;14-/m11/s1
InChIKeyRUQVIFVHIMZNBS-DNYRVLSESA-N
MW855.86 g/mol
LogP6.62
Rot. Bonds11

About [(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

[(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 (PubChem CID 160733585) has the molecular formula C44H56Cl2N4O9 and a molecular weight of 855.86 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID160733585
Molecular FormulaC44H56Cl2N4O9
Molecular Weight855.86 g/mol
Exact Mass854.34
IUPAC Name[(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
SMILESCC(=O)OC[C@@H](C)n1ccc2c(C(=O)NCC3(O)CCCCCC3)c(Cl)ccc2c1=O.C[C@H](CO)n1ccc2c(C(=O)NCC3(O)CCCCCC3)c(Cl)ccc2c1=O
InChIInChI=1S/C23H29ClN2O5.C21H27ClN2O4/c1-15(13-31-16(2)27)26-12-9-17-18(22(26)29)7-8-19(24)20(17)21(28)25-14-23(30)10-5-3-4-6-11-23;1-14(12-25)24-11-8-15-16(20(24)27)6-7-17(22)18(15)19(26)23-13-21(28)9-4-2-3-5-10-21/h7-9,12,15,30H,3-6,10-11,13-14H2,1-2H3,(H,25,28);6-8,11,14,25,28H,2-5,9-10,12-13H2,1H3,(H,23,26)/t15-;14-/m11/s1
InChIKeyRUQVIFVHIMZNBS-DNYRVLSESA-N
XLogP6.62
TPSA189.19 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.86
LogP ≤ 56.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Related Compounds

[(2R)-2-[6-chloro-5-[(2-hydroxy-2-bicyclo[2.2.1]heptanyl)methylcarbamoyl]-1-oxoisoquinolin-2-yl]propyl] acetate
CID 59845707
6-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide
CID 70286146
2-[(2R)-1-aminopropan-2-yl]-6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-oxoisoquinoline-5-carboxamide
CID 70283788
2,6-dichloro-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 65113651
6-chloro-N-[(4-fluorocyclohexyl)methyl]-1-oxo-2-propan-2-ylisoquinoline-5-carboxamide
CID 145475288
[(2R)-2-[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-1-oxoisoquinolin-2-yl]propyl] acetate
CID 59845728
2-(5-iodo-1-oxoisoquinolin-2-yl)propyl acetate
CID 67203268
5-amino-2-chloro-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 65123464
[(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate
CID 157212667
[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate
CID 59515745
5-chloro-N-[(1-hydroxycyclohexyl)methyl]-1-methyl-3-propan-2-ylpyrazole-4-carboxamide
CID 111485841
3,5-dichloro-N-[(1-hydroxycyclohexyl)methyl]-4-methoxybenzamide
CID 64866551

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@@H](C)n1ccc2c(C(=O)NCC3(O)CCCCCC3)c(Cl)ccc2c1=O.C[C@H](CO)n1ccc2c(C(=O)NCC3(O)CCCCCC3)c(Cl)ccc2c1=O.
What is the InChIKey of [(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?
The InChIKey is RUQVIFVHIMZNBS-DNYRVLSESA-N. The full InChI is InChI=1S/C23H29ClN2O5.C21H27ClN2O4/c1-15(13-31-16(2)27)26-12-9-17-18(22(26)29)7-8-19(24)20(17)21(28)25-14-23(30)10-5-3-4-6-11-23;1-14(12-25)24-11-8-15-16(20(24)27)6-7-17(22)18(15)19(26)23-13-21(28)9-4-2-3-5-10-21/h7-9,12,15,30H,3-6,10-11,13-14H2,1-2H3,(H,25,28);6-8,11,14,25,28H,2-5,9-10,12-13H2,1H3,(H,23,26)/t15-;14-/m11/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 855.86 g/mol, XLogP of 6.62, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 160733585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).