2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid

C21H25N5O4 — CID 156506037

IUPAC2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)O)C4(CC4)C3)cc21
InChIInChI=1S/C21H25N5O4/c1-24-16-10-13(14-4-8-25(12-18(28)29)21(11-14)6-7-21)2-3-15(16)19(23-24)26-9-5-17(27)22-20(26)30/h2-3,10,14H,4-9,11-12H2,1H3,(H,28,29)(H,22,27,30)
InChIKeyURKVDKRQOPLXHV-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.82
Rot. Bonds4

About 2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid

2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid (PubChem CID 156506037) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid
PubChem CID156506037
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)O)C4(CC4)C3)cc21
InChIInChI=1S/C21H25N5O4/c1-24-16-10-13(14-4-8-25(12-18(28)29)21(11-14)6-7-21)2-3-15(16)19(23-24)26-9-5-17(27)22-20(26)30/h2-3,10,14H,4-9,11-12H2,1H3,(H,28,29)(H,22,27,30)
InChIKeyURKVDKRQOPLXHV-UHFFFAOYSA-N
XLogP1.82
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid?
The IUPAC name of 2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid (CID 156506037) is 2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid.
What is the SMILES notation for 2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid?
The canonical SMILES for 2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)O)C4(CC4)C3)cc21.
What is the InChIKey of 2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid?
The InChIKey is URKVDKRQOPLXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-24-16-10-13(14-4-8-25(12-18(28)29)21(11-14)6-7-21)2-3-15(16)19(23-24)26-9-5-17(27)22-20(26)30/h2-3,10,14H,4-9,11-12H2,1H3,(H,28,29)(H,22,27,30).
What are the key properties of 2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid?
2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid has a molecular weight of 411.46 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid is sourced from PubChem (CID 156506037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).