(3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;8-ethyl-5-methyl-8H-cyclohepta[c]pyridazine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine

C34H40N6 — CID 168932537

IUPAC(3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;8-ethyl-5-methyl-8H-cyclohepta[c]pyridazine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine
SMILESC=C/C(C)=C1/C=CC=N/C1=N\C.CC1=CC(C)=c2cncnc2=CC1C.CCC1C=CC(C)=c2ccnnc2=C1
InChIInChI=1S/2C12H14N2.C10H12N2/c1-8-4-10(3)11-6-13-7-14-12(11)5-9(8)2;1-3-10-5-4-9(2)11-6-7-13-14-12(11)8-10;1-4-8(2)9-6-5-7-12-10(9)11-3/h4-7,9H,1-3H3;4-8,10H,3H2,1-2H3;4-7H,1H2,2-3H3/b;;9-8-,11-10-
InChIKeyPYAJVMZGCCXDSO-QFMPEIRESA-N
MW532.74 g/mol
LogP4.21
Rot. Bonds2

About (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;8-ethyl-5-methyl-8H-cyclohepta[c]pyridazine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine

(3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;8-ethyl-5-methyl-8H-cyclohepta[c]pyridazine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine (PubChem CID 168932537) has the molecular formula C34H40N6 and a molecular weight of 532.74 g/mol. Its IUPAC name is (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;8-ethyl-5-methyl-8H-cyclohepta[c]pyridazine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name(3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;8-ethyl-5-methyl-8H-cyclohepta[c]pyridazine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine
PubChem CID168932537
Molecular FormulaC34H40N6
Molecular Weight532.74 g/mol
Exact Mass532.33
IUPAC Name(3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;8-ethyl-5-methyl-8H-cyclohepta[c]pyridazine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine
SMILESC=C/C(C)=C1/C=CC=N/C1=N\C.CC1=CC(C)=c2cncnc2=CC1C.CCC1C=CC(C)=c2ccnnc2=C1
InChIInChI=1S/2C12H14N2.C10H12N2/c1-8-4-10(3)11-6-13-7-14-12(11)5-9(8)2;1-3-10-5-4-9(2)11-6-7-13-14-12(11)8-10;1-4-8(2)9-6-5-7-12-10(9)11-3/h4-7,9H,1-3H3;4-8,10H,3H2,1-2H3;4-7H,1H2,2-3H3/b;;9-8-,11-10-
InChIKeyPYAJVMZGCCXDSO-QFMPEIRESA-N
XLogP4.21
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.74
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;8-ethyl-5-methyl-8H-cyclohepta[c]pyridazine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine 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 (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;8-ethyl-5-methyl-8H-cyclohepta[c]pyridazine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine?
The IUPAC name of (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;8-ethyl-5-methyl-8H-cyclohepta[c]pyridazine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine (CID 168932537) is (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;8-ethyl-5-methyl-8H-cyclohepta[c]pyridazine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine.
What is the SMILES notation for (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;8-ethyl-5-methyl-8H-cyclohepta[c]pyridazine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine?
The canonical SMILES for (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;8-ethyl-5-methyl-8H-cyclohepta[c]pyridazine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine is C=C/C(C)=C1/C=CC=N/C1=N\C.CC1=CC(C)=c2cncnc2=CC1C.CCC1C=CC(C)=c2ccnnc2=C1.
What is the InChIKey of (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;8-ethyl-5-methyl-8H-cyclohepta[c]pyridazine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine?
The InChIKey is PYAJVMZGCCXDSO-QFMPEIRESA-N. The full InChI is InChI=1S/2C12H14N2.C10H12N2/c1-8-4-10(3)11-6-13-7-14-12(11)5-9(8)2;1-3-10-5-4-9(2)11-6-7-13-14-12(11)8-10;1-4-8(2)9-6-5-7-12-10(9)11-3/h4-7,9H,1-3H3;4-8,10H,3H2,1-2H3;4-7H,1H2,2-3H3/b;;9-8-,11-10-.
What are the key properties of (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;8-ethyl-5-methyl-8H-cyclohepta[c]pyridazine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine?
(3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;8-ethyl-5-methyl-8H-cyclohepta[c]pyridazine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine has a molecular weight of 532.74 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-but-3-en-2-ylidene-N-methylpyridin-2-imine;8-ethyl-5-methyl-8H-cyclohepta[c]pyridazine;5,7,8-trimethyl-8H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 168932537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).