N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide

C23H22N4O4 — CID 5072343

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
SMILESCc1cc(=O)nc2c3ccccc3n(CC(=O)NC(C)c3ccc4c(c3)OCCO4)n12
InChIInChI=1S/C23H22N4O4/c1-14-11-21(28)25-23-17-5-3-4-6-18(17)26(27(14)23)13-22(29)24-15(2)16-7-8-19-20(12-16)31-10-9-30-19/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,24,29)
InChIKeyONIPSXUZWFHOPF-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.61
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide (PubChem CID 5072343) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
PubChem CID5072343
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
SMILESCc1cc(=O)nc2c3ccccc3n(CC(=O)NC(C)c3ccc4c(c3)OCCO4)n12
InChIInChI=1S/C23H22N4O4/c1-14-11-21(28)25-23-17-5-3-4-6-18(17)26(27(14)23)13-22(29)24-15(2)16-7-8-19-20(12-16)31-10-9-30-19/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,24,29)
InChIKeyONIPSXUZWFHOPF-UHFFFAOYSA-N
XLogP2.61
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 94016885
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 51196146
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide
CID 95081109
N-(4-methylcyclohexyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
CID 3257818
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 51177669
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51177619
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132074
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetamide
CID 95060738
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid
CID 17494037
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-fluorophenyl)propanamide
CID 94139427
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-quinolin-2-ylsulfanylacetamide
CID 40734697
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 51272559

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide (CID 5072343) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide is Cc1cc(=O)nc2c3ccccc3n(CC(=O)NC(C)c3ccc4c(c3)OCCO4)n12.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide?
The InChIKey is ONIPSXUZWFHOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14-11-21(28)25-23-17-5-3-4-6-18(17)26(27(14)23)13-22(29)24-15(2)16-7-8-19-20(12-16)31-10-9-30-19/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,24,29).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide has a molecular weight of 418.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide is sourced from PubChem (CID 5072343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).