5-[1-amino-6-(3-methoxyazetidine-1-carbonyl)isoquinolin-4-yl]-1-methyl-3H-indol-2-one

C23H22N4O3 — CID 118660831

IUPAC5-[1-amino-6-(3-methoxyazetidine-1-carbonyl)isoquinolin-4-yl]-1-methyl-3H-indol-2-one
SMILESCOC1CN(C(=O)c2ccc3c(N)ncc(-c4ccc5c(c4)CC(=O)N5C)c3c2)C1
InChIInChI=1S/C23H22N4O3/c1-26-20-6-4-13(7-15(20)9-21(26)28)19-10-25-22(24)17-5-3-14(8-18(17)19)23(29)27-11-16(12-27)30-2/h3-8,10,16H,9,11-12H2,1-2H3,(H2,24,25)
InChIKeyWKHZVGFDSWVQIA-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.47
Rot. Bonds3

About 5-[1-amino-6-(3-methoxyazetidine-1-carbonyl)isoquinolin-4-yl]-1-methyl-3H-indol-2-one

5-[1-amino-6-(3-methoxyazetidine-1-carbonyl)isoquinolin-4-yl]-1-methyl-3H-indol-2-one (PubChem CID 118660831) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 5-[1-amino-6-(3-methoxyazetidine-1-carbonyl)isoquinolin-4-yl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[1-amino-6-(3-methoxyazetidine-1-carbonyl)isoquinolin-4-yl]-1-methyl-3H-indol-2-one
PubChem CID118660831
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name5-[1-amino-6-(3-methoxyazetidine-1-carbonyl)isoquinolin-4-yl]-1-methyl-3H-indol-2-one
SMILESCOC1CN(C(=O)c2ccc3c(N)ncc(-c4ccc5c(c4)CC(=O)N5C)c3c2)C1
InChIInChI=1S/C23H22N4O3/c1-26-20-6-4-13(7-15(20)9-21(26)28)19-10-25-22(24)17-5-3-14(8-18(17)19)23(29)27-11-16(12-27)30-2/h3-8,10,16H,9,11-12H2,1-2H3,(H2,24,25)
InChIKeyWKHZVGFDSWVQIA-UHFFFAOYSA-N
XLogP2.47
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-6-(3-methoxyazetidine-1-carbonyl)isoquinolin-4-yl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[1-amino-6-(3-methoxyazetidine-1-carbonyl)isoquinolin-4-yl]-1-methyl-3H-indol-2-one (CID 118660831) is 5-[1-amino-6-(3-methoxyazetidine-1-carbonyl)isoquinolin-4-yl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[1-amino-6-(3-methoxyazetidine-1-carbonyl)isoquinolin-4-yl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[1-amino-6-(3-methoxyazetidine-1-carbonyl)isoquinolin-4-yl]-1-methyl-3H-indol-2-one is COC1CN(C(=O)c2ccc3c(N)ncc(-c4ccc5c(c4)CC(=O)N5C)c3c2)C1.
What is the InChIKey of 5-[1-amino-6-(3-methoxyazetidine-1-carbonyl)isoquinolin-4-yl]-1-methyl-3H-indol-2-one?
The InChIKey is WKHZVGFDSWVQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-26-20-6-4-13(7-15(20)9-21(26)28)19-10-25-22(24)17-5-3-14(8-18(17)19)23(29)27-11-16(12-27)30-2/h3-8,10,16H,9,11-12H2,1-2H3,(H2,24,25).
What are the key properties of 5-[1-amino-6-(3-methoxyazetidine-1-carbonyl)isoquinolin-4-yl]-1-methyl-3H-indol-2-one?
5-[1-amino-6-(3-methoxyazetidine-1-carbonyl)isoquinolin-4-yl]-1-methyl-3H-indol-2-one has a molecular weight of 402.45 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-amino-6-(3-methoxyazetidine-1-carbonyl)isoquinolin-4-yl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 118660831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).