4-[5-[(3-chlorophenyl)methyl]-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

C24H20ClN7O — CID 118146466

IUPAC4-[5-[(3-chlorophenyl)methyl]-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(Cc2cccc(Cl)c2)CO3)ccn1
InChIInChI=1S/C24H20ClN7O/c1-31-21(6-8-27-31)28-20-11-16(5-7-26-20)17-12-22-29-30-24-18(14-33-23(13-17)32(22)24)9-15-3-2-4-19(25)10-15/h2-8,10-13,18H,9,14H2,1H3,(H,26,28)
InChIKeyVRJBKBZDYBWJLJ-UHFFFAOYSA-N
MW457.93 g/mol
LogP4.64
Rot. Bonds5

About 4-[5-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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 118146466) has the molecular formula C24H20ClN7O and a molecular weight of 457.93 g/mol. Its IUPAC name is 4-[5-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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 CID118146466
Molecular FormulaC24H20ClN7O
Molecular Weight457.93 g/mol
Exact Mass457.14
IUPAC Name4-[5-[(3-chlorophenyl)methyl]-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(Cc2cccc(Cl)c2)CO3)ccn1
InChIInChI=1S/C24H20ClN7O/c1-31-21(6-8-27-31)28-20-11-16(5-7-26-20)17-12-22-29-30-24-18(14-33-23(13-17)32(22)24)9-15-3-2-4-19(25)10-15/h2-8,10-13,18H,9,14H2,1H3,(H,26,28)
InChIKeyVRJBKBZDYBWJLJ-UHFFFAOYSA-N
XLogP4.64
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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 118146466) is 4-[5-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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(Cc2cccc(Cl)c2)CO3)ccn1.
What is the InChIKey of 4-[5-[(3-chlorophenyl)methyl]-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 VRJBKBZDYBWJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O/c1-31-21(6-8-27-31)28-20-11-16(5-7-26-20)17-12-22-29-30-24-18(14-33-23(13-17)32(22)24)9-15-3-2-4-19(25)10-15/h2-8,10-13,18H,9,14H2,1H3,(H,26,28).
What are the key properties of 4-[5-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-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 457.93 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-chlorophenyl)methyl]-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 118146466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).