N'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide

C25H24ClN6P — CID 178024787

IUPACN'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide
SMILESCCC1N=C(/N=C/N)c2cccc(Cl)c2-n2c1nc1ccc(-c3ccc(P(C)C)nc3)cc12
InChIInChI=1S/C25H24ClN6P/c1-4-19-25-31-20-10-8-15(16-9-11-22(28-13-16)33(2)3)12-21(20)32(25)23-17(6-5-7-18(23)26)24(30-19)29-14-27/h5-14,19H,4H2,1-3H3,(H2,27,29,30)
InChIKeyVUWQUOWJEGKMHM-UHFFFAOYSA-N
MW474.94 g/mol
LogP5.31
Rot. Bonds3

About N'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide

N'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide (PubChem CID 178024787) has the molecular formula C25H24ClN6P and a molecular weight of 474.94 g/mol. Its IUPAC name is N'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide.

Molecular Properties

Compound NameN'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide
PubChem CID178024787
Molecular FormulaC25H24ClN6P
Molecular Weight474.94 g/mol
Exact Mass474.15
IUPAC NameN'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide
SMILESCCC1N=C(/N=C/N)c2cccc(Cl)c2-n2c1nc1ccc(-c3ccc(P(C)C)nc3)cc12
InChIInChI=1S/C25H24ClN6P/c1-4-19-25-31-20-10-8-15(16-9-11-22(28-13-16)33(2)3)12-21(20)32(25)23-17(6-5-7-18(23)26)24(30-19)29-14-27/h5-14,19H,4H2,1-3H3,(H2,27,29,30)
InChIKeyVUWQUOWJEGKMHM-UHFFFAOYSA-N
XLogP5.31
TPSA81.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide 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'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide?
The IUPAC name of N'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide (CID 178024787) is N'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide.
What is the SMILES notation for N'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide?
The canonical SMILES for N'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide is CCC1N=C(/N=C/N)c2cccc(Cl)c2-n2c1nc1ccc(-c3ccc(P(C)C)nc3)cc12.
What is the InChIKey of N'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide?
The InChIKey is VUWQUOWJEGKMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN6P/c1-4-19-25-31-20-10-8-15(16-9-11-22(28-13-16)33(2)3)12-21(20)32(25)23-17(6-5-7-18(23)26)24(30-19)29-14-27/h5-14,19H,4H2,1-3H3,(H2,27,29,30).
What are the key properties of N'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide?
N'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide has a molecular weight of 474.94 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide is sourced from PubChem (CID 178024787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).