8-[(1-methylpiperidin-4-yl)amino]-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one

C28H37N5O2 — CID 149049834

IUPAC8-[(1-methylpiperidin-4-yl)amino]-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one
SMILESCCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(NC3CCN(C)CC3)c2c(=O)[nH]1
InChIInChI=1S/C28H37N5O2/c1-6-7-20-12-18-13-21(33-23-15-28(3,4)16-24(34)25(23)17(2)31-33)14-22(26(18)27(35)30-20)29-19-8-10-32(5)11-9-19/h12-14,19,29H,6-11,15-16H2,1-5H3,(H,30,35)
InChIKeyQJPGLBKBUZYBNM-UHFFFAOYSA-N
MW475.64 g/mol
LogP4.64
Rot. Bonds5

About 8-[(1-methylpiperidin-4-yl)amino]-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one

8-[(1-methylpiperidin-4-yl)amino]-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one (PubChem CID 149049834) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 8-[(1-methylpiperidin-4-yl)amino]-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-[(1-methylpiperidin-4-yl)amino]-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one
PubChem CID149049834
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name8-[(1-methylpiperidin-4-yl)amino]-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one
SMILESCCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(NC3CCN(C)CC3)c2c(=O)[nH]1
InChIInChI=1S/C28H37N5O2/c1-6-7-20-12-18-13-21(33-23-15-28(3,4)16-24(34)25(23)17(2)31-33)14-22(26(18)27(35)30-20)29-19-8-10-32(5)11-9-19/h12-14,19,29H,6-11,15-16H2,1-5H3,(H,30,35)
InChIKeyQJPGLBKBUZYBNM-UHFFFAOYSA-N
XLogP4.64
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylpiperidin-4-yl)amino]-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one?
The IUPAC name of 8-[(1-methylpiperidin-4-yl)amino]-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one (CID 149049834) is 8-[(1-methylpiperidin-4-yl)amino]-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one.
What is the SMILES notation for 8-[(1-methylpiperidin-4-yl)amino]-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one?
The canonical SMILES for 8-[(1-methylpiperidin-4-yl)amino]-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one is CCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(NC3CCN(C)CC3)c2c(=O)[nH]1.
What is the InChIKey of 8-[(1-methylpiperidin-4-yl)amino]-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one?
The InChIKey is QJPGLBKBUZYBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-6-7-20-12-18-13-21(33-23-15-28(3,4)16-24(34)25(23)17(2)31-33)14-22(26(18)27(35)30-20)29-19-8-10-32(5)11-9-19/h12-14,19,29H,6-11,15-16H2,1-5H3,(H,30,35).
What are the key properties of 8-[(1-methylpiperidin-4-yl)amino]-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one?
8-[(1-methylpiperidin-4-yl)amino]-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one has a molecular weight of 475.64 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylpiperidin-4-yl)amino]-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one is sourced from PubChem (CID 149049834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).