4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine

C24H21N7O — CID 118146037

IUPAC4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCn1nccc1Nc1cc(-c2cc3n4c(nnc4c2)C(Cc2ccccc2)CO3)ccn1
InChIInChI=1S/C24H21N7O/c1-30-21(8-10-26-30)27-20-12-17(7-9-25-20)18-13-22-28-29-24-19(11-16-5-3-2-4-6-16)15-32-23(14-18)31(22)24/h2-10,12-14,19H,11,15H2,1H3,(H,25,27)
InChIKeyVJZKAABDYWPRQY-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.99
Rot. Bonds5

About 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine

4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine (PubChem CID 118146037) has the molecular formula C24H21N7O and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine
PubChem CID118146037
Molecular FormulaC24H21N7O
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine
SMILESCn1nccc1Nc1cc(-c2cc3n4c(nnc4c2)C(Cc2ccccc2)CO3)ccn1
InChIInChI=1S/C24H21N7O/c1-30-21(8-10-26-30)27-20-12-17(7-9-25-20)18-13-22-28-29-24-19(11-16-5-3-2-4-6-16)15-32-23(14-18)31(22)24/h2-10,12-14,19H,11,15H2,1H3,(H,25,27)
InChIKeyVJZKAABDYWPRQY-UHFFFAOYSA-N
XLogP3.99
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The IUPAC name of 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine (CID 118146037) is 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The canonical SMILES for 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine is Cn1nccc1Nc1cc(-c2cc3n4c(nnc4c2)C(Cc2ccccc2)CO3)ccn1.
What is the InChIKey of 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
The InChIKey is VJZKAABDYWPRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O/c1-30-21(8-10-26-30)27-20-12-17(7-9-25-20)18-13-22-28-29-24-19(11-16-5-3-2-4-6-16)15-32-23(14-18)31(22)24/h2-10,12-14,19H,11,15H2,1H3,(H,25,27).
What are the key properties of 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine?
4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine has a molecular weight of 423.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl)-N-(2-methylpyrazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 118146037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).