N-methylmethanamine;5-methyl-3-phenyl-4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-1,2-oxazole

C25H27N7O — CID 70096815

IUPACN-methylmethanamine;5-methyl-3-phenyl-4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-1,2-oxazole
SMILESCNC.Cc1onc(-c2ccccc2)c1-c1nnc2c3ccccc3c(N3CCCC3)nn12
InChIInChI=1S/C23H20N6O.C2H7N/c1-15-19(20(27-30-15)16-9-3-2-4-10-16)23-25-24-21-17-11-5-6-12-18(17)22(26-29(21)23)28-13-7-8-14-28;1-3-2/h2-6,9-12H,7-8,13-14H2,1H3;3H,1-2H3
InChIKeyYRJLJABCTBKBKW-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.34
Rot. Bonds3

About N-methylmethanamine;5-methyl-3-phenyl-4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-1,2-oxazole

N-methylmethanamine;5-methyl-3-phenyl-4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-1,2-oxazole (PubChem CID 70096815) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is N-methylmethanamine;5-methyl-3-phenyl-4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-1,2-oxazole.

Molecular Properties

Compound NameN-methylmethanamine;5-methyl-3-phenyl-4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-1,2-oxazole
PubChem CID70096815
Molecular FormulaC25H27N7O
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC NameN-methylmethanamine;5-methyl-3-phenyl-4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-1,2-oxazole
SMILESCNC.Cc1onc(-c2ccccc2)c1-c1nnc2c3ccccc3c(N3CCCC3)nn12
InChIInChI=1S/C23H20N6O.C2H7N/c1-15-19(20(27-30-15)16-9-3-2-4-10-16)23-25-24-21-17-11-5-6-12-18(17)22(26-29(21)23)28-13-7-8-14-28;1-3-2/h2-6,9-12H,7-8,13-14H2,1H3;3H,1-2H3
InChIKeyYRJLJABCTBKBKW-UHFFFAOYSA-N
XLogP4.34
TPSA84.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;5-methyl-3-phenyl-4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-1,2-oxazole?
The IUPAC name of N-methylmethanamine;5-methyl-3-phenyl-4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-1,2-oxazole (CID 70096815) is N-methylmethanamine;5-methyl-3-phenyl-4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-1,2-oxazole.
What is the SMILES notation for N-methylmethanamine;5-methyl-3-phenyl-4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-1,2-oxazole?
The canonical SMILES for N-methylmethanamine;5-methyl-3-phenyl-4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-1,2-oxazole is CNC.Cc1onc(-c2ccccc2)c1-c1nnc2c3ccccc3c(N3CCCC3)nn12.
What is the InChIKey of N-methylmethanamine;5-methyl-3-phenyl-4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-1,2-oxazole?
The InChIKey is YRJLJABCTBKBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O.C2H7N/c1-15-19(20(27-30-15)16-9-3-2-4-10-16)23-25-24-21-17-11-5-6-12-18(17)22(26-29(21)23)28-13-7-8-14-28;1-3-2/h2-6,9-12H,7-8,13-14H2,1H3;3H,1-2H3.
What are the key properties of N-methylmethanamine;5-methyl-3-phenyl-4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-1,2-oxazole?
N-methylmethanamine;5-methyl-3-phenyl-4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-1,2-oxazole has a molecular weight of 441.54 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;5-methyl-3-phenyl-4-(6-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-1,2-oxazole is sourced from PubChem (CID 70096815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).