3-[(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C20H26N6O2 — CID 172667257

IUPAC3-[(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C1OC(CN2CCc3nc(-c4cccnc4)nn3CC2)CC12CCNCC2
InChIInChI=1S/C20H26N6O2/c27-19-20(4-7-21-8-5-20)12-16(28-19)14-25-9-3-17-23-18(24-26(17)11-10-25)15-2-1-6-22-13-15/h1-2,6,13,16,21H,3-5,7-12,14H2
InChIKeyKLVHEJWHBQEQMG-UHFFFAOYSA-N
MW382.47 g/mol
LogP0.88
Rot. Bonds3

About 3-[(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one

3-[(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172667257) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-[(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172667257
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name3-[(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C1OC(CN2CCc3nc(-c4cccnc4)nn3CC2)CC12CCNCC2
InChIInChI=1S/C20H26N6O2/c27-19-20(4-7-21-8-5-20)12-16(28-19)14-25-9-3-17-23-18(24-26(17)11-10-25)15-2-1-6-22-13-15/h1-2,6,13,16,21H,3-5,7-12,14H2
InChIKeyKLVHEJWHBQEQMG-UHFFFAOYSA-N
XLogP0.88
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-[(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172667257) is 3-[(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is O=C1OC(CN2CCc3nc(-c4cccnc4)nn3CC2)CC12CCNCC2.
What is the InChIKey of 3-[(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is KLVHEJWHBQEQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c27-19-20(4-7-21-8-5-20)12-16(28-19)14-25-9-3-17-23-18(24-26(17)11-10-25)15-2-1-6-22-13-15/h1-2,6,13,16,21H,3-5,7-12,14H2.
What are the key properties of 3-[(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
3-[(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 382.47 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172667257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).