3-[[4-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride

C27H30Cl2N6O2 — CID 170961114

IUPAC3-[[4-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]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)ccc5N5CCC6(CCCN6)C5)ncnn4c3)C(=O)C21.Cl
InChIInChI=1S/C27H29ClN6O2.ClH/c1-26(2)21-22(26)25(36)33(24(21)35)12-16-10-20-23(29-15-31-34(20)13-16)18-11-17(28)4-5-19(18)32-9-7-27(14-32)6-3-8-30-27;/h4-5,10-11,13,15,21-22,30H,3,6-9,12,14H2,1-2H3;1H
InChIKeyBKHPDRPMBLQUHJ-UHFFFAOYSA-N
MW541.48 g/mol
LogP3.94
Rot. Bonds4

About 3-[[4-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]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-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]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 170961114) has the molecular formula C27H30Cl2N6O2 and a molecular weight of 541.48 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]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-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]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 CID170961114
Molecular FormulaC27H30Cl2N6O2
Molecular Weight541.48 g/mol
Exact Mass540.18
IUPAC Name3-[[4-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]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)ccc5N5CCC6(CCCN6)C5)ncnn4c3)C(=O)C21.Cl
InChIInChI=1S/C27H29ClN6O2.ClH/c1-26(2)21-22(26)25(36)33(24(21)35)12-16-10-20-23(29-15-31-34(20)13-16)18-11-17(28)4-5-19(18)32-9-7-27(14-32)6-3-8-30-27;/h4-5,10-11,13,15,21-22,30H,3,6-9,12,14H2,1-2H3;1H
InChIKeyBKHPDRPMBLQUHJ-UHFFFAOYSA-N
XLogP3.94
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]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-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]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-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]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 170961114) is 3-[[4-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]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-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]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-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]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)ccc5N5CCC6(CCCN6)C5)ncnn4c3)C(=O)C21.Cl.
What is the InChIKey of 3-[[4-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]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 BKHPDRPMBLQUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2.ClH/c1-26(2)21-22(26)25(36)33(24(21)35)12-16-10-20-23(29-15-31-34(20)13-16)18-11-17(28)4-5-19(18)32-9-7-27(14-32)6-3-8-30-27;/h4-5,10-11,13,15,21-22,30H,3,6-9,12,14H2,1-2H3;1H.
What are the key properties of 3-[[4-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]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-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]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 541.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]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 170961114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).