2-(1-ethylpiperidin-4-yl)-4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,2,4-triazol-3-one

C29H34N6O2 — CID 53325287

IUPAC2-(1-ethylpiperidin-4-yl)-4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,2,4-triazol-3-one
SMILESCCN1CCC(n2nc(-c3ccnc(NC4CCOCC4)c3)n(-c3ccc4ccccc4c3)c2=O)CC1
InChIInChI=1S/C29H34N6O2/c1-2-33-15-10-25(11-16-33)35-29(36)34(26-8-7-21-5-3-4-6-22(21)19-26)28(32-35)23-9-14-30-27(20-23)31-24-12-17-37-18-13-24/h3-9,14,19-20,24-25H,2,10-13,15-18H2,1H3,(H,30,31)
InChIKeyXCLWYSXFGKFXNA-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.50
Rot. Bonds6

About 2-(1-ethylpiperidin-4-yl)-4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,2,4-triazol-3-one

2-(1-ethylpiperidin-4-yl)-4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,2,4-triazol-3-one (PubChem CID 53325287) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-(1-ethylpiperidin-4-yl)-4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(1-ethylpiperidin-4-yl)-4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,2,4-triazol-3-one
PubChem CID53325287
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name2-(1-ethylpiperidin-4-yl)-4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,2,4-triazol-3-one
SMILESCCN1CCC(n2nc(-c3ccnc(NC4CCOCC4)c3)n(-c3ccc4ccccc4c3)c2=O)CC1
InChIInChI=1S/C29H34N6O2/c1-2-33-15-10-25(11-16-33)35-29(36)34(26-8-7-21-5-3-4-6-22(21)19-26)28(32-35)23-9-14-30-27(20-23)31-24-12-17-37-18-13-24/h3-9,14,19-20,24-25H,2,10-13,15-18H2,1H3,(H,30,31)
InChIKeyXCLWYSXFGKFXNA-UHFFFAOYSA-N
XLogP4.50
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpiperidin-4-yl)-4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(1-ethylpiperidin-4-yl)-4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,2,4-triazol-3-one (CID 53325287) is 2-(1-ethylpiperidin-4-yl)-4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(1-ethylpiperidin-4-yl)-4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(1-ethylpiperidin-4-yl)-4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,2,4-triazol-3-one is CCN1CCC(n2nc(-c3ccnc(NC4CCOCC4)c3)n(-c3ccc4ccccc4c3)c2=O)CC1.
What is the InChIKey of 2-(1-ethylpiperidin-4-yl)-4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,2,4-triazol-3-one?
The InChIKey is XCLWYSXFGKFXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-2-33-15-10-25(11-16-33)35-29(36)34(26-8-7-21-5-3-4-6-22(21)19-26)28(32-35)23-9-14-30-27(20-23)31-24-12-17-37-18-13-24/h3-9,14,19-20,24-25H,2,10-13,15-18H2,1H3,(H,30,31).
What are the key properties of 2-(1-ethylpiperidin-4-yl)-4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,2,4-triazol-3-one?
2-(1-ethylpiperidin-4-yl)-4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,2,4-triazol-3-one has a molecular weight of 498.63 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpiperidin-4-yl)-4-naphthalen-2-yl-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 53325287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).