6-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-propanoylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one

C100H124ClN13O15 — CID 160708789

IUPAC6-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-propanoylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one
SMILESCC(C)(C)C(=O)N1CCC(Oc2ccc3c(=O)[nH]ccc3c2)CC1.CC(C)C[C@H](N)C(=O)N1CCC(Oc2ccc3c(=O)[nH]ccc3c2)CC1.CCC(=O)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CCCC[C@H](N)C(=O)N1CCC(Oc2ccc3c(=O)[nH]ccc3c2)CC1.Cc1ccc(C[C@H](N)C(=O)N2CCC(Oc3ccc4c(=O)[nH]ccc4c3)CC2)cc1
InChIInChI=1S/C24H27N3O3.2C20H27N3O3.C19H24N2O3.C17H19ClN2O3/c1-16-2-4-17(5-3-16)14-22(25)24(29)27-12-9-19(10-13-27)30-20-6-7-21-18(15-20)8-11-26-23(21)28;1-13(2)11-18(21)20(25)23-9-6-15(7-10-23)26-16-3-4-17-14(12-16)5-8-22-19(17)24;1-2-3-4-18(21)20(25)23-11-8-15(9-12-23)26-16-5-6-17-14(13-16)7-10-22-19(17)24;1-19(2,3)18(23)21-10-7-14(8-11-21)24-15-4-5-16-13(12-15)6-9-20-17(16)22;1-2-16(21)20-7-4-12(5-8-20)23-15-9-11-3-6-19-17(22)13(11)10-14(15)18/h2-8,11,15,19,22H,9-10,12-14,25H2,1H3,(H,26,28);3-5,8,12-13,15,18H,6-7,9-11,21H2,1-2H3,(H,22,24);5-7,10,13,15,18H,2-4,8-9,11-12,21H2,1H3,(H,22,24);4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,20,22);3,6,9-10,12H,2,4-5,7-8H2,1H3,(H,19,22)/t22-;2*18-;;/m000../s1
InChIKeyRROQNZQZDZYWSM-FWMWEIJVSA-N
MW1783.62 g/mol
LogP13.37
Rot. Bonds21

About 6-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-propanoylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one

6-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-propanoylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one (PubChem CID 160708789) has the molecular formula C100H124ClN13O15 and a molecular weight of 1783.62 g/mol. Its IUPAC name is 6-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-propanoylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-propanoylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one
PubChem CID160708789
Molecular FormulaC100H124ClN13O15
Molecular Weight1783.62 g/mol
Exact Mass1781.90
IUPAC Name6-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-propanoylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one
SMILESCC(C)(C)C(=O)N1CCC(Oc2ccc3c(=O)[nH]ccc3c2)CC1.CC(C)C[C@H](N)C(=O)N1CCC(Oc2ccc3c(=O)[nH]ccc3c2)CC1.CCC(=O)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CCCC[C@H](N)C(=O)N1CCC(Oc2ccc3c(=O)[nH]ccc3c2)CC1.Cc1ccc(C[C@H](N)C(=O)N2CCC(Oc3ccc4c(=O)[nH]ccc4c3)CC2)cc1
InChIInChI=1S/C24H27N3O3.2C20H27N3O3.C19H24N2O3.C17H19ClN2O3/c1-16-2-4-17(5-3-16)14-22(25)24(29)27-12-9-19(10-13-27)30-20-6-7-21-18(15-20)8-11-26-23(21)28;1-13(2)11-18(21)20(25)23-9-6-15(7-10-23)26-16-3-4-17-14(12-16)5-8-22-19(17)24;1-2-3-4-18(21)20(25)23-11-8-15(9-12-23)26-16-5-6-17-14(13-16)7-10-22-19(17)24;1-19(2,3)18(23)21-10-7-14(8-11-21)24-15-4-5-16-13(12-15)6-9-20-17(16)22;1-2-16(21)20-7-4-12(5-8-20)23-15-9-11-3-6-19-17(22)13(11)10-14(15)18/h2-8,11,15,19,22H,9-10,12-14,25H2,1H3,(H,26,28);3-5,8,12-13,15,18H,6-7,9-11,21H2,1-2H3,(H,22,24);5-7,10,13,15,18H,2-4,8-9,11-12,21H2,1H3,(H,22,24);4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,20,22);3,6,9-10,12H,2,4-5,7-8H2,1H3,(H,19,22)/t22-;2*18-;;/m000../s1
InChIKeyRROQNZQZDZYWSM-FWMWEIJVSA-N
XLogP13.37
TPSA390.06 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001783.62
LogP ≤ 513.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze 6-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-propanoylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-propanoylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 6-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-propanoylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one (CID 160708789) is 6-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-propanoylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-propanoylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 6-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-propanoylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one is CC(C)(C)C(=O)N1CCC(Oc2ccc3c(=O)[nH]ccc3c2)CC1.CC(C)C[C@H](N)C(=O)N1CCC(Oc2ccc3c(=O)[nH]ccc3c2)CC1.CCC(=O)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CCCC[C@H](N)C(=O)N1CCC(Oc2ccc3c(=O)[nH]ccc3c2)CC1.Cc1ccc(C[C@H](N)C(=O)N2CCC(Oc3ccc4c(=O)[nH]ccc4c3)CC2)cc1.
What is the InChIKey of 6-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-propanoylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The InChIKey is RROQNZQZDZYWSM-FWMWEIJVSA-N. The full InChI is InChI=1S/C24H27N3O3.2C20H27N3O3.C19H24N2O3.C17H19ClN2O3/c1-16-2-4-17(5-3-16)14-22(25)24(29)27-12-9-19(10-13-27)30-20-6-7-21-18(15-20)8-11-26-23(21)28;1-13(2)11-18(21)20(25)23-9-6-15(7-10-23)26-16-3-4-17-14(12-16)5-8-22-19(17)24;1-2-3-4-18(21)20(25)23-11-8-15(9-12-23)26-16-5-6-17-14(13-16)7-10-22-19(17)24;1-19(2,3)18(23)21-10-7-14(8-11-21)24-15-4-5-16-13(12-15)6-9-20-17(16)22;1-2-16(21)20-7-4-12(5-8-20)23-15-9-11-3-6-19-17(22)13(11)10-14(15)18/h2-8,11,15,19,22H,9-10,12-14,25H2,1H3,(H,26,28);3-5,8,12-13,15,18H,6-7,9-11,21H2,1-2H3,(H,22,24);5-7,10,13,15,18H,2-4,8-9,11-12,21H2,1H3,(H,22,24);4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,20,22);3,6,9-10,12H,2,4-5,7-8H2,1H3,(H,19,22)/t22-;2*18-;;/m000../s1.
What are the key properties of 6-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-propanoylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one?
6-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-propanoylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one has a molecular weight of 1783.62 g/mol, XLogP of 13.37, 21 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2S)-2-aminohexanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-(1-propanoylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;6-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 160708789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).