(5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane]

C20H24N4 — CID 147503003

IUPAC(5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane]
SMILESCc1ccccc1N1[C@@H](C)c2c(n3ccnc3n2C)C12CCCC2
InChIInChI=1S/C20H24N4/c1-14-8-4-5-9-16(14)24-15(2)17-18(20(24)10-6-7-11-20)23-13-12-21-19(23)22(17)3/h4-5,8-9,12-13,15H,6-7,10-11H2,1-3H3/t15-/m0/s1
InChIKeyFHUCFXUFABBNOS-HNNXBMFYSA-N
MW320.44 g/mol
LogP4.33
Rot. Bonds1

About (5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane]

(5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane] (PubChem CID 147503003) has the molecular formula C20H24N4 and a molecular weight of 320.44 g/mol. Its IUPAC name is (5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane].

Molecular Properties

Compound Name(5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane]
PubChem CID147503003
Molecular FormulaC20H24N4
Molecular Weight320.44 g/mol
Exact Mass320.20
IUPAC Name(5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane]
SMILESCc1ccccc1N1[C@@H](C)c2c(n3ccnc3n2C)C12CCCC2
InChIInChI=1S/C20H24N4/c1-14-8-4-5-9-16(14)24-15(2)17-18(20(24)10-6-7-11-20)23-13-12-21-19(23)22(17)3/h4-5,8-9,12-13,15H,6-7,10-11H2,1-3H3/t15-/m0/s1
InChIKeyFHUCFXUFABBNOS-HNNXBMFYSA-N
XLogP4.33
TPSA25.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane]?
The IUPAC name of (5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane] (CID 147503003) is (5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane].
What is the SMILES notation for (5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane]?
The canonical SMILES for (5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane] is Cc1ccccc1N1[C@@H](C)c2c(n3ccnc3n2C)C12CCCC2.
What is the InChIKey of (5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane]?
The InChIKey is FHUCFXUFABBNOS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N4/c1-14-8-4-5-9-16(14)24-15(2)17-18(20(24)10-6-7-11-20)23-13-12-21-19(23)22(17)3/h4-5,8-9,12-13,15H,6-7,10-11H2,1-3H3/t15-/m0/s1.
What are the key properties of (5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane]?
(5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane] has a molecular weight of 320.44 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-3,1'-cyclopentane] is sourced from PubChem (CID 147503003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).