8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one

C22H27N7O4 — CID 25024304

IUPAC8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one
SMILESCOc1ncc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIInChI=1S/C22H27N7O4/c1-31-22-26-12-17-21(27-22)29(20(30)14-25-17)7-6-28-4-2-15(3-5-28)23-11-16-10-18-19(13-24-16)33-9-8-32-18/h10,12-15,23H,2-9,11H2,1H3
InChIKeyBKEOTTYEIUFVNO-UHFFFAOYSA-N
MW453.50 g/mol
LogP0.62
Rot. Bonds7

About 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one

8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one (PubChem CID 25024304) has the molecular formula C22H27N7O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one.

Molecular Properties

Compound Name8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one
PubChem CID25024304
Molecular FormulaC22H27N7O4
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one
SMILESCOc1ncc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1
InChIInChI=1S/C22H27N7O4/c1-31-22-26-12-17-21(27-22)29(20(30)14-25-17)7-6-28-4-2-15(3-5-28)23-11-16-10-18-19(13-24-16)33-9-8-32-18/h10,12-15,23H,2-9,11H2,1H3
InChIKeyBKEOTTYEIUFVNO-UHFFFAOYSA-N
XLogP0.62
TPSA116.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one?
The IUPAC name of 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one (CID 25024304) is 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one.
What is the SMILES notation for 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one?
The canonical SMILES for 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one is COc1ncc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1.
What is the InChIKey of 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one?
The InChIKey is BKEOTTYEIUFVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4/c1-31-22-26-12-17-21(27-22)29(20(30)14-25-17)7-6-28-4-2-15(3-5-28)23-11-16-10-18-19(13-24-16)33-9-8-32-18/h10,12-15,23H,2-9,11H2,1H3.
What are the key properties of 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one?
8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one has a molecular weight of 453.50 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-methoxypteridin-7-one is sourced from PubChem (CID 25024304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).