3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one

C19H24N4O4 — CID 139005823

IUPAC3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESCC1CN(C(=O)CCn2nnc3ccccc3c2=O)CC2(CCOCC2)O1
InChIInChI=1S/C19H24N4O4/c1-14-12-22(13-19(27-14)7-10-26-11-8-19)17(24)6-9-23-18(25)15-4-2-3-5-16(15)20-21-23/h2-5,14H,6-13H2,1H3
InChIKeyVJIQIEAYXNUHER-UHFFFAOYSA-N
MW372.43 g/mol
LogP0.98
Rot. Bonds3

About 3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one

3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one (PubChem CID 139005823) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
PubChem CID139005823
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESCC1CN(C(=O)CCn2nnc3ccccc3c2=O)CC2(CCOCC2)O1
InChIInChI=1S/C19H24N4O4/c1-14-12-22(13-19(27-14)7-10-26-11-8-19)17(24)6-9-23-18(25)15-4-2-3-5-16(15)20-21-23/h2-5,14H,6-13H2,1H3
InChIKeyVJIQIEAYXNUHER-UHFFFAOYSA-N
XLogP0.98
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 35815227
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 120818619
1-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-2-(3-methylindol-1-yl)ethanone
CID 119036834
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120818618
3-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120656482
3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 71877279
3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 119488410
3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 119635546
3-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 23793377
3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 120572620
3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 46458637

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one (CID 139005823) is 3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one is CC1CN(C(=O)CCn2nnc3ccccc3c2=O)CC2(CCOCC2)O1.
What is the InChIKey of 3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The InChIKey is VJIQIEAYXNUHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-14-12-22(13-19(27-14)7-10-26-11-8-19)17(24)6-9-23-18(25)15-4-2-3-5-16(15)20-21-23/h2-5,14H,6-13H2,1H3.
What are the key properties of 3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one has a molecular weight of 372.43 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 139005823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).