1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile

C25H27N5O3 — CID 15983304

IUPAC1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
SMILESN#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H27N5O3/c26-15-18-1-2-19-3-4-25(31)30(22(19)13-18)10-9-29-7-5-20(6-8-29)27-16-21-14-23-24(17-28-21)33-12-11-32-23/h1-4,13-14,17,20,27H,5-12,16H2
InChIKeySEYRFRYGJGGXBD-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.29
Rot. Bonds6

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

1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile (PubChem CID 15983304) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile.

Molecular Properties

Compound Name1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
PubChem CID15983304
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
SMILESN#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H27N5O3/c26-15-18-1-2-19-3-4-25(31)30(22(19)13-18)10-9-29-7-5-20(6-8-29)27-16-21-14-23-24(17-28-21)33-12-11-32-23/h1-4,13-14,17,20,27H,5-12,16H2
InChIKeySEYRFRYGJGGXBD-UHFFFAOYSA-N
XLogP2.29
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile?
The IUPAC name of 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile (CID 15983304) is 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile.
What is the SMILES notation for 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile?
The canonical SMILES for 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile is N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1.
What is the InChIKey of 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile?
The InChIKey is SEYRFRYGJGGXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c26-15-18-1-2-19-3-4-25(31)30(22(19)13-18)10-9-29-7-5-20(6-8-29)27-16-21-14-23-24(17-28-21)33-12-11-32-23/h1-4,13-14,17,20,27H,5-12,16H2.
What are the key properties of 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile?
1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile is sourced from PubChem (CID 15983304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).