3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride

C26H28Cl2N6O2 — CID 170961614

IUPAC3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
SMILESCC1(C)C2C(=O)N(Cc3cc4c(-c5cc(Cl)ccc5N5C[C@@H]6CCN[C@@H]6C5)ncnn4c3)C(=O)C21.Cl
InChIInChI=1S/C26H27ClN6O2.ClH/c1-26(2)21-22(26)25(35)32(24(21)34)9-14-7-20-23(29-13-30-33(20)10-14)17-8-16(27)3-4-19(17)31-11-15-5-6-28-18(15)12-31;/h3-4,7-8,10,13,15,18,21-22,28H,5-6,9,11-12H2,1-2H3;1H/t15-,18+,21?,22?;/m0./s1
InChIKeyXFNCTBLWVUHWLA-TVOQXKCYSA-N
MW527.46 g/mol
LogP3.41
Rot. Bonds4

About 3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride

3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride (PubChem CID 170961614) has the molecular formula C26H28Cl2N6O2 and a molecular weight of 527.46 g/mol. Its IUPAC name is 3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
PubChem CID170961614
Molecular FormulaC26H28Cl2N6O2
Molecular Weight527.46 g/mol
Exact Mass526.17
IUPAC Name3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
SMILESCC1(C)C2C(=O)N(Cc3cc4c(-c5cc(Cl)ccc5N5C[C@@H]6CCN[C@@H]6C5)ncnn4c3)C(=O)C21.Cl
InChIInChI=1S/C26H27ClN6O2.ClH/c1-26(2)21-22(26)25(35)32(24(21)34)9-14-7-20-23(29-13-30-33(20)10-14)17-8-16(27)3-4-19(17)31-11-15-5-6-28-18(15)12-31;/h3-4,7-8,10,13,15,18,21-22,28H,5-6,9,11-12H2,1-2H3;1H/t15-,18+,21?,22?;/m0./s1
InChIKeyXFNCTBLWVUHWLA-TVOQXKCYSA-N
XLogP3.41
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride?
The IUPAC name of 3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride (CID 170961614) is 3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride?
The canonical SMILES for 3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride is CC1(C)C2C(=O)N(Cc3cc4c(-c5cc(Cl)ccc5N5C[C@@H]6CCN[C@@H]6C5)ncnn4c3)C(=O)C21.Cl.
What is the InChIKey of 3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride?
The InChIKey is XFNCTBLWVUHWLA-TVOQXKCYSA-N. The full InChI is InChI=1S/C26H27ClN6O2.ClH/c1-26(2)21-22(26)25(35)32(24(21)34)9-14-7-20-23(29-13-30-33(20)10-14)17-8-16(27)3-4-19(17)31-11-15-5-6-28-18(15)12-31;/h3-4,7-8,10,13,15,18,21-22,28H,5-6,9,11-12H2,1-2H3;1H/t15-,18+,21?,22?;/m0./s1.
What are the key properties of 3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride?
3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride has a molecular weight of 527.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride is sourced from PubChem (CID 170961614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).