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

C27H35N5O2 — CID 153370929

IUPAC8-(4-methylpiperazin-1-yl)-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(N3CCN(C)CC3)c2c(=O)[nH]1
InChIInChI=1S/C27H35N5O2/c1-6-7-19-12-18-13-20(32-22-15-27(3,4)16-23(33)24(22)17(2)29-32)14-21(25(18)26(34)28-19)31-10-8-30(5)9-11-31/h12-14H,6-11,15-16H2,1-5H3,(H,28,34)
InChIKeyWYABGFDPMDONNP-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.88
Rot. Bonds4

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

8-(4-methylpiperazin-1-yl)-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one (PubChem CID 153370929) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 8-(4-methylpiperazin-1-yl)-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-(4-methylpiperazin-1-yl)-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one
PubChem CID153370929
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name8-(4-methylpiperazin-1-yl)-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(N3CCN(C)CC3)c2c(=O)[nH]1
InChIInChI=1S/C27H35N5O2/c1-6-7-19-12-18-13-20(32-22-15-27(3,4)16-23(33)24(22)17(2)29-32)14-21(25(18)26(34)28-19)31-10-8-30(5)9-11-31/h12-14H,6-11,15-16H2,1-5H3,(H,28,34)
InChIKeyWYABGFDPMDONNP-UHFFFAOYSA-N
XLogP3.88
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylpiperazin-1-yl)-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one?
The IUPAC name of 8-(4-methylpiperazin-1-yl)-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one (CID 153370929) is 8-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one?
The canonical SMILES for 8-(4-methylpiperazin-1-yl)-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(N3CCN(C)CC3)c2c(=O)[nH]1.
What is the InChIKey of 8-(4-methylpiperazin-1-yl)-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one?
The InChIKey is WYABGFDPMDONNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-6-7-19-12-18-13-20(32-22-15-27(3,4)16-23(33)24(22)17(2)29-32)14-21(25(18)26(34)28-19)31-10-8-30(5)9-11-31/h12-14H,6-11,15-16H2,1-5H3,(H,28,34).
What are the key properties of 8-(4-methylpiperazin-1-yl)-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one?
8-(4-methylpiperazin-1-yl)-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one has a molecular weight of 461.61 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylpiperazin-1-yl)-3-propyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2H-isoquinolin-1-one is sourced from PubChem (CID 153370929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).