2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one

C26H26N6O3 — CID 155313014

IUPAC2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)n1c(cc3ccccc31)c(=O)n2C
InChIInChI=1S/C26H26N6O3/c1-30-22-15-27-26(29-24(22)32-20-6-4-3-5-16(20)13-21(32)25(30)34)28-19-8-7-17(14-23(19)35-2)31-11-9-18(33)10-12-31/h3-8,13-15,18,33H,9-12H2,1-2H3,(H,27,28,29)
InChIKeyXSYQTPJSGBIHON-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.45
Rot. Bonds4

About 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one

2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one (PubChem CID 155313014) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one.

Molecular Properties

Compound Name2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one
PubChem CID155313014
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one
SMILESCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)n1c(cc3ccccc31)c(=O)n2C
InChIInChI=1S/C26H26N6O3/c1-30-22-15-27-26(29-24(22)32-20-6-4-3-5-16(20)13-21(32)25(30)34)28-19-8-7-17(14-23(19)35-2)31-11-9-18(33)10-12-31/h3-8,13-15,18,33H,9-12H2,1-2H3,(H,27,28,29)
InChIKeyXSYQTPJSGBIHON-UHFFFAOYSA-N
XLogP3.45
TPSA96.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one?
The IUPAC name of 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one (CID 155313014) is 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one.
What is the SMILES notation for 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one?
The canonical SMILES for 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one is COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)n1c(cc3ccccc31)c(=O)n2C.
What is the InChIKey of 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one?
The InChIKey is XSYQTPJSGBIHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-30-22-15-27-26(29-24(22)32-20-6-4-3-5-16(20)13-21(32)25(30)34)28-19-8-7-17(14-23(19)35-2)31-11-9-18(33)10-12-31/h3-8,13-15,18,33H,9-12H2,1-2H3,(H,27,28,29).
What are the key properties of 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one?
2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one has a molecular weight of 470.53 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-5-methylindolo[2,1-h]pteridin-6-one is sourced from PubChem (CID 155313014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).