3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane]

C26H28N2S — CID 162295947

IUPAC3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane]
SMILESCc1ccccc1N1C(C)c2c(sc3ncccc23)C12C1CC3CC(C1)CC2C3
InChIInChI=1S/C26H28N2S/c1-15-6-3-4-8-22(15)28-16(2)23-21-7-5-9-27-25(21)29-24(23)26(28)19-11-17-10-18(13-19)14-20(26)12-17/h3-9,16-20H,10-14H2,1-2H3
InChIKeyIYCZOPZIFSACRI-UHFFFAOYSA-N
MW400.59 g/mol
LogP6.84
Rot. Bonds1

About 3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane]

3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane] (PubChem CID 162295947) has the molecular formula C26H28N2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane].

Molecular Properties

Compound Name3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane]
PubChem CID162295947
Molecular FormulaC26H28N2S
Molecular Weight400.59 g/mol
Exact Mass400.20
IUPAC Name3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane]
SMILESCc1ccccc1N1C(C)c2c(sc3ncccc23)C12C1CC3CC(C1)CC2C3
InChIInChI=1S/C26H28N2S/c1-15-6-3-4-8-22(15)28-16(2)23-21-7-5-9-27-25(21)29-24(23)26(28)19-11-17-10-18(13-19)14-20(26)12-17/h3-9,16-20H,10-14H2,1-2H3
InChIKeyIYCZOPZIFSACRI-UHFFFAOYSA-N
XLogP6.84
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane] with MolForge

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Related Compounds

bis(1,11,14,19,19,20,20-heptamethyl-3-thia-8,12-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4(9),5,7,13,15,17-heptaene);3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane]
CID 162295948
3,7-dimethyl-4-(2-methylphenyl)spiro[4,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane]
CID 162295719
3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane]
CID 162295958
3,9-dimethyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[9-oxa-7-thia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane];bis(1,5,10,13,18,18,19,19-octamethyl-3-thia-5,11-diazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene)
CID 162295949
2-ethyl-1-(2-methylphenyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,2'-adamantane]
CID 137458212
5-methyl-6-(2-methylphenyl)spiro[5H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]
CID 162295684
3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-8,10-diene-5,1'-cyclopentane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,2'-adamantane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane];1,10,13,18,18,19,19-heptamethyl-3,5-dithia-11-azapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene;bis(1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene)
CID 162295771
3-methyl-4-(2-methylphenyl)spiro[7-thia-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclopentane]
CID 162295924
4-methyl-5-(2-methylphenyl)spiro[4H-pyrrolo[3,4-d][1,2]thiazole-6,1'-cyclohexane]
CID 162295939
5,7-dimethyl-4-(2-methylphenyl)spiro[4,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-3,1'-cyclopentane]
CID 162295516
4-(2-methylphenyl)spiro[9-oxa-1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7,10-triene-5,2'-adamantane]
CID 159781029
5,5-dideuterio-2,4,4-trimethyl-3-(2-methylphenyl)spiro[1,3-diazolidin-1-ium-1,2'-2-azoniatricyclo[3.3.1.13,7]decane]
CID 162296893

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane]?
The IUPAC name of 3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane] (CID 162295947) is 3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane].
What is the SMILES notation for 3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane]?
The canonical SMILES for 3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane] is Cc1ccccc1N1C(C)c2c(sc3ncccc23)C12C1CC3CC(C1)CC2C3.
What is the InChIKey of 3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane]?
The InChIKey is IYCZOPZIFSACRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2S/c1-15-6-3-4-8-22(15)28-16(2)23-21-7-5-9-27-25(21)29-24(23)26(28)19-11-17-10-18(13-19)14-20(26)12-17/h3-9,16-20H,10-14H2,1-2H3.
What are the key properties of 3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane]?
3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane] has a molecular weight of 400.59 g/mol, XLogP of 6.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane] is sourced from PubChem (CID 162295947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).