4-(1-adamantylmethyl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C18H22N6 — CID 4776795

IUPAC4-(1-adamantylmethyl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1ncc2c1ncn1nc(CC34CC5CC(CC(C5)C3)C4)nc21
InChIInChI=1S/C18H22N6/c1-23-16-14(9-20-23)17-21-15(22-24(17)10-19-16)8-18-5-11-2-12(6-18)4-13(3-11)7-18/h9-13H,2-8H2,1H3
InChIKeyWOZZHZAIDYRRJO-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.77
Rot. Bonds2

About 4-(1-adamantylmethyl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-(1-adamantylmethyl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 4776795) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-(1-adamantylmethyl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-(1-adamantylmethyl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID4776795
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name4-(1-adamantylmethyl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCn1ncc2c1ncn1nc(CC34CC5CC(CC(C5)C3)C4)nc21
InChIInChI=1S/C18H22N6/c1-23-16-14(9-20-23)17-21-15(22-24(17)10-19-16)8-18-5-11-2-12(6-18)4-13(3-11)7-18/h9-13H,2-8H2,1H3
InChIKeyWOZZHZAIDYRRJO-UHFFFAOYSA-N
XLogP2.77
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethyl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-(1-adamantylmethyl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 4776795) is 4-(1-adamantylmethyl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-(1-adamantylmethyl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-(1-adamantylmethyl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cn1ncc2c1ncn1nc(CC34CC5CC(CC(C5)C3)C4)nc21.
What is the InChIKey of 4-(1-adamantylmethyl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is WOZZHZAIDYRRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-23-16-14(9-20-23)17-21-15(22-24(17)10-19-16)8-18-5-11-2-12(6-18)4-13(3-11)7-18/h9-13H,2-8H2,1H3.
What are the key properties of 4-(1-adamantylmethyl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-(1-adamantylmethyl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 322.42 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethyl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 4776795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).