(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone

C14H21N5O — CID 139458713

IUPAC(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
SMILESCN1CC2CN(C(=O)C3CCc4n[nH]nc4C3)CC2C1
InChIInChI=1S/C14H21N5O/c1-18-5-10-7-19(8-11(10)6-18)14(20)9-2-3-12-13(4-9)16-17-15-12/h9-11H,2-8H2,1H3,(H,15,16,17)
InChIKeyJSCAXNPLJHVFCZ-UHFFFAOYSA-N
MW275.36 g/mol
LogP-0.07
Rot. Bonds1

About (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone

(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone (PubChem CID 139458713) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone.

Molecular Properties

Compound Name(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
PubChem CID139458713
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
SMILESCN1CC2CN(C(=O)C3CCc4n[nH]nc4C3)CC2C1
InChIInChI=1S/C14H21N5O/c1-18-5-10-7-19(8-11(10)6-18)14(20)9-2-3-12-13(4-9)16-17-15-12/h9-11H,2-8H2,1H3,(H,15,16,17)
InChIKeyJSCAXNPLJHVFCZ-UHFFFAOYSA-N
XLogP-0.07
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone with MolForge

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Related Compounds

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CID 118394172
CID 118394172
CID 118555820
CID 118555820
CID 118555830
CID 118555830
CID 118555831
CID 118555831
CID 118555832
CID 118555832
CID 118555833
CID 118555833
CID 139450368
CID 139450368
CID 139456900
CID 139456900
CID 139457122
CID 139457122
CID 154067052
CID 154067052

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone?
The IUPAC name of (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone (CID 139458713) is (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone.
What is the SMILES notation for (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone?
The canonical SMILES for (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone is CN1CC2CN(C(=O)C3CCc4n[nH]nc4C3)CC2C1.
What is the InChIKey of (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone?
The InChIKey is JSCAXNPLJHVFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-18-5-10-7-19(8-11(10)6-18)14(20)9-2-3-12-13(4-9)16-17-15-12/h9-11H,2-8H2,1H3,(H,15,16,17).
What are the key properties of (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone?
(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone has a molecular weight of 275.36 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone is sourced from PubChem (CID 139458713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).