4-(2-methylphenyl)spiro[9-oxa-1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7,10-triene-5,2'-adamantane]

C23H25N3O — CID 159781029

IUPAC4-(2-methylphenyl)spiro[9-oxa-1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7,10-triene-5,2'-adamantane]
SMILESCc1ccccc1N1Cc2c(nc3occn23)C12C1CC3CC(C1)CC2C3
InChIInChI=1S/C23H25N3O/c1-14-4-2-3-5-19(14)26-13-20-21(24-22-25(20)6-7-27-22)23(26)17-9-15-8-16(11-17)12-18(23)10-15/h2-7,15-18H,8-13H2,1H3
InChIKeyJIAIIDASULQZGM-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.91
Rot. Bonds1

About 4-(2-methylphenyl)spiro[9-oxa-1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7,10-triene-5,2'-adamantane]

4-(2-methylphenyl)spiro[9-oxa-1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7,10-triene-5,2'-adamantane] (PubChem CID 159781029) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-(2-methylphenyl)spiro[9-oxa-1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7,10-triene-5,2'-adamantane].

Molecular Properties

Compound Name4-(2-methylphenyl)spiro[9-oxa-1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7,10-triene-5,2'-adamantane]
PubChem CID159781029
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name4-(2-methylphenyl)spiro[9-oxa-1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7,10-triene-5,2'-adamantane]
SMILESCc1ccccc1N1Cc2c(nc3occn23)C12C1CC3CC(C1)CC2C3
InChIInChI=1S/C23H25N3O/c1-14-4-2-3-5-19(14)26-13-20-21(24-22-25(20)6-7-27-22)23(26)17-9-15-8-16(11-17)12-18(23)10-15/h2-7,15-18H,8-13H2,1H3
InChIKeyJIAIIDASULQZGM-UHFFFAOYSA-N
XLogP4.91
TPSA33.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(2-methylphenyl)spiro[9-oxa-1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7,10-triene-5,2'-adamantane] with MolForge

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Related Compounds

2-ethyl-1-(2-methylphenyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,2'-adamantane]
CID 137458212
2,2-bis(2-methylphenyl)adamantane
CID 173019574
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
2-(2-methylphenyl)adamantan-2-ol
CID 14198294
6,6-dimethyl-1-(2-methylphenyl)piperidin-3-one
CID 117020918
CID 101100305
CID 101100305
(2S,3R)-2,3-dimethyl-1-(2-methylphenyl)aziridine
CID 118155644
5-(2-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 155579307
2-methyl-1-(2-methylphenyl)-4,5-dihydroimidazole
CID 67968169
(3R)-2,3-dimethyl-4-(2-methylphenyl)-3H-1,2,4-triazole
CID 118314582
1,6-dimethyl-5-(2-methylphenyl)spiro[6H-pyrrolo[2,3-c]pyrrole-4,2'-adamantane];1,6-dimethyl-5-(2-methylphenyl)spiro[6H-pyrrolo[2,3-c]pyrrole-4,1'-cyclohexane];1,6-dimethyl-5-(2-methylphenyl)spiro[6H-pyrrolo[2,3-c]pyrrole-4,1'-cyclopentane];6-methyl-5-(2-methylphenyl)spiro[6H-furo[2,3-c]pyrrole-4,1'-cyclopentane];bis(3,8,8,9,9,10,14,16-octamethyl-1,14-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,11(15),12-pentaene)
CID 162295658
3-methyl-4-(2-methylphenyl)spiro[7-oxa-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane]
CID 162295781

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)spiro[9-oxa-1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7,10-triene-5,2'-adamantane]?
The IUPAC name of 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) is 4-(2-methylphenyl)spiro[9-oxa-1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7,10-triene-5,2'-adamantane].
What is the SMILES notation for 4-(2-methylphenyl)spiro[9-oxa-1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7,10-triene-5,2'-adamantane]?
The canonical SMILES for 4-(2-methylphenyl)spiro[9-oxa-1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7,10-triene-5,2'-adamantane] is Cc1ccccc1N1Cc2c(nc3occn23)C12C1CC3CC(C1)CC2C3.
What is the InChIKey of 4-(2-methylphenyl)spiro[9-oxa-1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7,10-triene-5,2'-adamantane]?
The InChIKey is JIAIIDASULQZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O/c1-14-4-2-3-5-19(14)26-13-20-21(24-22-25(20)6-7-27-22)23(26)17-9-15-8-16(11-17)12-18(23)10-15/h2-7,15-18H,8-13H2,1H3.
What are the key properties of 4-(2-methylphenyl)spiro[9-oxa-1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7,10-triene-5,2'-adamantane]?
4-(2-methylphenyl)spiro[9-oxa-1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7,10-triene-5,2'-adamantane] has a molecular weight of 359.47 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)spiro[9-oxa-1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7,10-triene-5,2'-adamantane] is sourced from PubChem (CID 159781029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).