N-[5-(ethylideneamino)-6-methyl-3-pyridinyl]-4-(1-phenylethyl)-6,7-dihydrophthalazin-1-amine;2-ethyl-3-methylcyclohepta-1,3,5-triene

C34H39N5 — CID 143961149

IUPACN-[5-(ethylideneamino)-6-methyl-3-pyridinyl]-4-(1-phenylethyl)-6,7-dihydrophthalazin-1-amine;2-ethyl-3-methylcyclohepta-1,3,5-triene
SMILESC/C=N/c1cc(Nc2nnc(C(C)c3ccccc3)c3c2=CCCC=3)cnc1C.CCC1=CCC=CC=C1C
InChIInChI=1S/C24H25N5.C10H14/c1-4-25-22-14-19(15-26-17(22)3)27-24-21-13-9-8-12-20(21)23(28-29-24)16(2)18-10-6-5-7-11-18;1-3-10-8-6-4-5-7-9(10)2/h4-7,10-16H,8-9H2,1-3H3,(H,27,29);4-5,7-8H,3,6H2,1-2H3/b25-4+;
InChIKeyVUEMVTAJFSYNCA-FNZCMRFLSA-N
MW517.72 g/mol
LogP7.38
Rot. Bonds6

About N-[5-(ethylideneamino)-6-methyl-3-pyridinyl]-4-(1-phenylethyl)-6,7-dihydrophthalazin-1-amine;2-ethyl-3-methylcyclohepta-1,3,5-triene

N-[5-(ethylideneamino)-6-methyl-3-pyridinyl]-4-(1-phenylethyl)-6,7-dihydrophthalazin-1-amine;2-ethyl-3-methylcyclohepta-1,3,5-triene (PubChem CID 143961149) has the molecular formula C34H39N5 and a molecular weight of 517.72 g/mol. Its IUPAC name is N-[5-(ethylideneamino)-6-methyl-3-pyridinyl]-4-(1-phenylethyl)-6,7-dihydrophthalazin-1-amine;2-ethyl-3-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound NameN-[5-(ethylideneamino)-6-methyl-3-pyridinyl]-4-(1-phenylethyl)-6,7-dihydrophthalazin-1-amine;2-ethyl-3-methylcyclohepta-1,3,5-triene
PubChem CID143961149
Molecular FormulaC34H39N5
Molecular Weight517.72 g/mol
Exact Mass517.32
IUPAC NameN-[5-(ethylideneamino)-6-methyl-3-pyridinyl]-4-(1-phenylethyl)-6,7-dihydrophthalazin-1-amine;2-ethyl-3-methylcyclohepta-1,3,5-triene
SMILESC/C=N/c1cc(Nc2nnc(C(C)c3ccccc3)c3c2=CCCC=3)cnc1C.CCC1=CCC=CC=C1C
InChIInChI=1S/C24H25N5.C10H14/c1-4-25-22-14-19(15-26-17(22)3)27-24-21-13-9-8-12-20(21)23(28-29-24)16(2)18-10-6-5-7-11-18;1-3-10-8-6-4-5-7-9(10)2/h4-7,10-16H,8-9H2,1-3H3,(H,27,29);4-5,7-8H,3,6H2,1-2H3/b25-4+;
InChIKeyVUEMVTAJFSYNCA-FNZCMRFLSA-N
XLogP7.38
TPSA63.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.72
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[5-(ethylideneamino)-6-methyl-3-pyridinyl]-4-(1-phenylethyl)-6,7-dihydrophthalazin-1-amine;2-ethyl-3-methylcyclohepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(ethylideneamino)-6-methyl-3-pyridinyl]-4-(1-phenylethyl)-6,7-dihydrophthalazin-1-amine;2-ethyl-3-methylcyclohepta-1,3,5-triene?
The IUPAC name of N-[5-(ethylideneamino)-6-methyl-3-pyridinyl]-4-(1-phenylethyl)-6,7-dihydrophthalazin-1-amine;2-ethyl-3-methylcyclohepta-1,3,5-triene (CID 143961149) is N-[5-(ethylideneamino)-6-methyl-3-pyridinyl]-4-(1-phenylethyl)-6,7-dihydrophthalazin-1-amine;2-ethyl-3-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for N-[5-(ethylideneamino)-6-methyl-3-pyridinyl]-4-(1-phenylethyl)-6,7-dihydrophthalazin-1-amine;2-ethyl-3-methylcyclohepta-1,3,5-triene?
The canonical SMILES for N-[5-(ethylideneamino)-6-methyl-3-pyridinyl]-4-(1-phenylethyl)-6,7-dihydrophthalazin-1-amine;2-ethyl-3-methylcyclohepta-1,3,5-triene is C/C=N/c1cc(Nc2nnc(C(C)c3ccccc3)c3c2=CCCC=3)cnc1C.CCC1=CCC=CC=C1C.
What is the InChIKey of N-[5-(ethylideneamino)-6-methyl-3-pyridinyl]-4-(1-phenylethyl)-6,7-dihydrophthalazin-1-amine;2-ethyl-3-methylcyclohepta-1,3,5-triene?
The InChIKey is VUEMVTAJFSYNCA-FNZCMRFLSA-N. The full InChI is InChI=1S/C24H25N5.C10H14/c1-4-25-22-14-19(15-26-17(22)3)27-24-21-13-9-8-12-20(21)23(28-29-24)16(2)18-10-6-5-7-11-18;1-3-10-8-6-4-5-7-9(10)2/h4-7,10-16H,8-9H2,1-3H3,(H,27,29);4-5,7-8H,3,6H2,1-2H3/b25-4+;.
What are the key properties of N-[5-(ethylideneamino)-6-methyl-3-pyridinyl]-4-(1-phenylethyl)-6,7-dihydrophthalazin-1-amine;2-ethyl-3-methylcyclohepta-1,3,5-triene?
N-[5-(ethylideneamino)-6-methyl-3-pyridinyl]-4-(1-phenylethyl)-6,7-dihydrophthalazin-1-amine;2-ethyl-3-methylcyclohepta-1,3,5-triene has a molecular weight of 517.72 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(ethylideneamino)-6-methyl-3-pyridinyl]-4-(1-phenylethyl)-6,7-dihydrophthalazin-1-amine;2-ethyl-3-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143961149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).