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

C16H20ClN5O2 — CID 120656482

IUPAC3-[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
SMILESCl.O=C(CCn1nnc2ccccc2c1=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H19N5O2.ClH/c22-15(20-9-11-7-17-8-12(11)10-20)5-6-21-16(23)13-3-1-2-4-14(13)18-19-21;/h1-4,11-12,17H,5-10H2;1H/t11-,12+;
InChIKeyFYOYQIGPAWYTGY-IWKKHLOMSA-N
MW349.82 g/mol
LogP0.28
Rot. Bonds3

About 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

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 (PubChem CID 120656482) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID120656482
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name3-[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
SMILESCl.O=C(CCn1nnc2ccccc2c1=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C16H19N5O2.ClH/c22-15(20-9-11-7-17-8-12(11)10-20)5-6-21-16(23)13-3-1-2-4-14(13)18-19-21;/h1-4,11-12,17H,5-10H2;1H/t11-,12+;
InChIKeyFYOYQIGPAWYTGY-IWKKHLOMSA-N
XLogP0.28
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 119635546
3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 119488410
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120818618
3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 71877279
(2S,3aR,7aR)-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129466924
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 120818619
3-[3-(4-benzylsulfonylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 32649128
3-[3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 46408551
3-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120878575
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-piperidin-4-ylpropanamide
CID 119386440

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.O=C(CCn1nnc2ccccc2c1=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is FYOYQIGPAWYTGY-IWKKHLOMSA-N. The full InChI is InChI=1S/C16H19N5O2.ClH/c22-15(20-9-11-7-17-8-12(11)10-20)5-6-21-16(23)13-3-1-2-4-14(13)18-19-21;/h1-4,11-12,17H,5-10H2;1H/t11-,12+;.
What are the key properties of 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?
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 has a molecular weight of 349.82 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 120656482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).