2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one

C24H33N3O4 — CID 71565996

IUPAC2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one
SMILESCCn1cc(C(=O)N2CCC(N3CCCCC3)CC2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C24H33N3O4/c1-4-25-16-20(18-14-21(30-2)22(31-3)15-19(18)23(25)28)24(29)27-12-8-17(9-13-27)26-10-6-5-7-11-26/h14-17H,4-13H2,1-3H3
InChIKeyWCLFEZPMHPJPPR-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.13
Rot. Bonds5

About 2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one

2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one (PubChem CID 71565996) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one
PubChem CID71565996
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one
SMILESCCn1cc(C(=O)N2CCC(N3CCCCC3)CC2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C24H33N3O4/c1-4-25-16-20(18-14-21(30-2)22(31-3)15-19(18)23(25)28)24(29)27-12-8-17(9-13-27)26-10-6-5-7-11-26/h14-17H,4-13H2,1-3H3
InChIKeyWCLFEZPMHPJPPR-UHFFFAOYSA-N
XLogP3.13
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one?
The IUPAC name of 2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one (CID 71565996) is 2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one.
What is the SMILES notation for 2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one?
The canonical SMILES for 2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one is CCn1cc(C(=O)N2CCC(N3CCCCC3)CC2)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of 2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one?
The InChIKey is WCLFEZPMHPJPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-4-25-16-20(18-14-21(30-2)22(31-3)15-19(18)23(25)28)24(29)27-12-8-17(9-13-27)26-10-6-5-7-11-26/h14-17H,4-13H2,1-3H3.
What are the key properties of 2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one?
2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one has a molecular weight of 427.55 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one is sourced from PubChem (CID 71565996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).