6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one

C23H30N2O3 — CID 95811054

IUPAC6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one
SMILESCc1cc(C)c2c(=O)[nH]c([C@H]3CCCN(C(=O)CC[C@H]4CCCO4)C3)cc2c1
InChIInChI=1S/C23H30N2O3/c1-15-11-16(2)22-18(12-15)13-20(24-23(22)27)17-5-3-9-25(14-17)21(26)8-7-19-6-4-10-28-19/h11-13,17,19H,3-10,14H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
InChIKeyRSICWTSHSWCMFC-PKOBYXMFSA-N
MW382.50 g/mol
LogP3.81
Rot. Bonds4

About 6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one

6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one (PubChem CID 95811054) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one
PubChem CID95811054
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one
SMILESCc1cc(C)c2c(=O)[nH]c([C@H]3CCCN(C(=O)CC[C@H]4CCCO4)C3)cc2c1
InChIInChI=1S/C23H30N2O3/c1-15-11-16(2)22-18(12-15)13-20(24-23(22)27)17-5-3-9-25(14-17)21(26)8-7-19-6-4-10-28-19/h11-13,17,19H,3-10,14H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
InChIKeyRSICWTSHSWCMFC-PKOBYXMFSA-N
XLogP3.81
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one with MolForge

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Related Compounds

1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95777917
5-[1-[3-(oxolan-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-3-carboxamide
CID 71871692
5-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-1H-pyrazole-3-carboxamide
CID 96514055
1-(3-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 47026166
3-[1-[3-(oxan-2-yl)propanoyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137182018
1-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2S)-oxan-2-yl]propan-1-one
CID 95778944
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 103900586
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 79031161
1-[3-(5-methyl-1H-indol-2-yl)piperidin-1-yl]pentan-1-one
CID 113088645
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 62357278
1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95338418
1-(3-hydroxyazetidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 63106049

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one?
The IUPAC name of 6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one (CID 95811054) is 6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one is Cc1cc(C)c2c(=O)[nH]c([C@H]3CCCN(C(=O)CC[C@H]4CCCO4)C3)cc2c1.
What is the InChIKey of 6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one?
The InChIKey is RSICWTSHSWCMFC-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-15-11-16(2)22-18(12-15)13-20(24-23(22)27)17-5-3-9-25(14-17)21(26)8-7-19-6-4-10-28-19/h11-13,17,19H,3-10,14H2,1-2H3,(H,24,27)/t17-,19+/m0/s1.
What are the key properties of 6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one?
6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one has a molecular weight of 382.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 95811054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).