N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine

C26H26N6O2 — CID 11190258

IUPACN-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine
SMILESCOCc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12
InChIInChI=1S/C26H26N6O2/c1-33-18-24-29-30-25-22-12-5-6-13-23(22)26(31-32(24)25)34-17-21-11-7-10-20(28-21)16-27-15-14-19-8-3-2-4-9-19/h2-13,27H,14-18H2,1H3
InChIKeyCAKMUDOEQMSBJG-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.73
Rot. Bonds10

About N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine

N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine (PubChem CID 11190258) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine
PubChem CID11190258
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC NameN-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine
SMILESCOCc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12
InChIInChI=1S/C26H26N6O2/c1-33-18-24-29-30-25-22-12-5-6-13-23(22)26(31-32(24)25)34-17-21-11-7-10-20(28-21)16-27-15-14-19-8-3-2-4-9-19/h2-13,27H,14-18H2,1H3
InChIKeyCAKMUDOEQMSBJG-UHFFFAOYSA-N
XLogP3.73
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 9798829
CID 9798829
CID 9821389
CID 9821389
CID 11166241
CID 11166241
CID 11176580
CID 11176580
CID 11176957
CID 11176957
CID 11213176
CID 11213176
CID 11269113
CID 11269113
CID 11440570
CID 11440570
CID 11452374
CID 11452374
CID 11462750
CID 11462750
CID 11464656
CID 11464656
CID 59186487
CID 59186487

Frequently Asked Questions

What is the IUPAC name of N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine?
The IUPAC name of N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine (CID 11190258) is N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine.
What is the SMILES notation for N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine?
The canonical SMILES for N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine is COCc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12.
What is the InChIKey of N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine?
The InChIKey is CAKMUDOEQMSBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-33-18-24-29-30-25-22-12-5-6-13-23(22)26(31-32(24)25)34-17-21-11-7-10-20(28-21)16-27-15-14-19-8-3-2-4-9-19/h2-13,27H,14-18H2,1H3.
What are the key properties of N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine?
N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine has a molecular weight of 454.53 g/mol, XLogP of 3.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[[3-(methoxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]-2-phenylethanamine is sourced from PubChem (CID 11190258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).