3a-methyl-5-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbaldehyde

C15H21N5O2 — CID 139456900

IUPAC3a-methyl-5-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbaldehyde
SMILESCC12CN(C=O)CC1CN(C(=O)C1CCc3n[nH]nc3C1)C2
InChIInChI=1S/C15H21N5O2/c1-15-7-19(9-21)5-11(15)6-20(8-15)14(22)10-2-3-12-13(4-10)17-18-16-12/h9-11H,2-8H2,1H3,(H,16,17,18)
InChIKeyBGRJBNJTMHSMPZ-UHFFFAOYSA-N
MW303.37 g/mol
LogP-0.15
Rot. Bonds2

About 3a-methyl-5-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbaldehyde

3a-methyl-5-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbaldehyde (PubChem CID 139456900) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 3a-methyl-5-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3a-methyl-5-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbaldehyde
PubChem CID139456900
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name3a-methyl-5-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbaldehyde
SMILESCC12CN(C=O)CC1CN(C(=O)C1CCc3n[nH]nc3C1)C2
InChIInChI=1S/C15H21N5O2/c1-15-7-19(9-21)5-11(15)6-20(8-15)14(22)10-2-3-12-13(4-10)17-18-16-12/h9-11H,2-8H2,1H3,(H,16,17,18)
InChIKeyBGRJBNJTMHSMPZ-UHFFFAOYSA-N
XLogP-0.15
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3a-methyl-5-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 139457122
CID 139457122
CID 139458713
CID 139458713
CID 154067052
CID 154067052
CID 108472595
CID 108472595
CID 108472735
CID 108472735
CID 108472739
CID 108472739

Frequently Asked Questions

What is the IUPAC name of 3a-methyl-5-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The IUPAC name of 3a-methyl-5-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbaldehyde (CID 139456900) is 3a-methyl-5-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbaldehyde.
What is the SMILES notation for 3a-methyl-5-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The canonical SMILES for 3a-methyl-5-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbaldehyde is CC12CN(C=O)CC1CN(C(=O)C1CCc3n[nH]nc3C1)C2.
What is the InChIKey of 3a-methyl-5-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbaldehyde?
The InChIKey is BGRJBNJTMHSMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-15-7-19(9-21)5-11(15)6-20(8-15)14(22)10-2-3-12-13(4-10)17-18-16-12/h9-11H,2-8H2,1H3,(H,16,17,18).
What are the key properties of 3a-methyl-5-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbaldehyde?
3a-methyl-5-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbaldehyde has a molecular weight of 303.37 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-5-(4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbaldehyde is sourced from PubChem (CID 139456900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).