9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene

C21H28N6O — CID 67544169

IUPAC9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
SMILESCOc1ccc(CN2CCC3NN(C)c4nc(N5CCCCC5)nc2c43)cc1
InChIInChI=1S/C21H28N6O/c1-25-19-18-17(24-25)10-13-27(14-15-6-8-16(28-2)9-7-15)20(18)23-21(22-19)26-11-4-3-5-12-26/h6-9,17,24H,3-5,10-14H2,1-2H3
InChIKeyKHCDTXXXOYSBNM-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.88
Rot. Bonds4

About 9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene

9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene (PubChem CID 67544169) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene.

Molecular Properties

Compound Name9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
PubChem CID67544169
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
SMILESCOc1ccc(CN2CCC3NN(C)c4nc(N5CCCCC5)nc2c43)cc1
InChIInChI=1S/C21H28N6O/c1-25-19-18-17(24-25)10-13-27(14-15-6-8-16(28-2)9-7-15)20(18)23-21(22-19)26-11-4-3-5-12-26/h6-9,17,24H,3-5,10-14H2,1-2H3
InChIKeyKHCDTXXXOYSBNM-UHFFFAOYSA-N
XLogP2.88
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene with MolForge

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Related Compounds

4-cyclohexyl-N-[(4-methoxyphenyl)methyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 58865749
5-(dichloromethyl)-1-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-1,2,4-triazole
CID 90026187
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
3,9-dibenzyl-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
CID 66718764
N-[(3-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
CID 67544800
4-[3-(4-methoxyphenyl)propyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 143533585
2-[(4-methoxyphenyl)methyl]-1,2-thiazolidine
CID 101352609
1-[3-(4-methoxyphenyl)propyl]piperidine
CID 42640027
2-[(4-methoxyphenyl)methyl]-1-methylazepane
CID 70599140
N-(2,4-dimethoxyphenyl)-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 1068515
6-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10810223
1-(4-methoxyphenyl)piperidine
CID 10130315

Frequently Asked Questions

What is the IUPAC name of 9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The IUPAC name of 9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene (CID 67544169) is 9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene.
What is the SMILES notation for 9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The canonical SMILES for 9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene is COc1ccc(CN2CCC3NN(C)c4nc(N5CCCCC5)nc2c43)cc1.
What is the InChIKey of 9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The InChIKey is KHCDTXXXOYSBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-25-19-18-17(24-25)10-13-27(14-15-6-8-16(28-2)9-7-15)20(18)23-21(22-19)26-11-4-3-5-12-26/h6-9,17,24H,3-5,10-14H2,1-2H3.
What are the key properties of 9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene has a molecular weight of 380.50 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methoxyphenyl)methyl]-3-methyl-6-piperidin-1-yl-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene is sourced from PubChem (CID 67544169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).