N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine

C25H29FN4O3 — CID 10324551

IUPACN-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine
SMILESCOc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H29FN4O3/c1-31-19-2-3-23-21(13-19)20(22(26)15-29-23)6-9-30-7-4-17(5-8-30)27-14-18-12-24-25(16-28-18)33-11-10-32-24/h2-3,12-13,15-17,27H,4-11,14H2,1H3
InChIKeyNYZLMSOMDMODPY-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.35
Rot. Bonds7

About N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine

N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine (PubChem CID 10324551) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine
PubChem CID10324551
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC NameN-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine
SMILESCOc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H29FN4O3/c1-31-19-2-3-23-21(13-19)20(22(26)15-29-23)6-9-30-7-4-17(5-8-30)27-14-18-12-24-25(16-28-18)33-11-10-32-24/h2-3,12-13,15-17,27H,4-11,14H2,1H3
InChIKeyNYZLMSOMDMODPY-UHFFFAOYSA-N
XLogP3.35
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine?
The IUPAC name of N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine (CID 10324551) is N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine?
The canonical SMILES for N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine is COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1.
What is the InChIKey of N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine?
The InChIKey is NYZLMSOMDMODPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-31-19-2-3-23-21(13-19)20(22(26)15-29-23)6-9-30-7-4-17(5-8-30)27-14-18-12-24-25(16-28-18)33-11-10-32-24/h2-3,12-13,15-17,27H,4-11,14H2,1H3.
What are the key properties of N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine?
N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine has a molecular weight of 452.53 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-amine is sourced from PubChem (CID 10324551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).