N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine

C20H17N7OS — CID 5166983

IUPACN-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine
SMILESCC(=NOCc1nc2c3cnn(-c4ccc(C)cc4)c3ncn2n1)c1cccs1
InChIInChI=1S/C20H17N7OS/c1-13-5-7-15(8-6-13)27-19-16(10-22-27)20-23-18(24-26(20)12-21-19)11-28-25-14(2)17-4-3-9-29-17/h3-10,12H,11H2,1-2H3
InChIKeyLWBFYKBFEPDXLE-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.77
Rot. Bonds5

About N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine

N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine (PubChem CID 5166983) has the molecular formula C20H17N7OS and a molecular weight of 403.47 g/mol. Its IUPAC name is N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine.

Molecular Properties

Compound NameN-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine
PubChem CID5166983
Molecular FormulaC20H17N7OS
Molecular Weight403.47 g/mol
Exact Mass403.12
IUPAC NameN-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine
SMILESCC(=NOCc1nc2c3cnn(-c4ccc(C)cc4)c3ncn2n1)c1cccs1
InChIInChI=1S/C20H17N7OS/c1-13-5-7-15(8-6-13)27-19-16(10-22-27)20-23-18(24-26(20)12-21-19)11-28-25-14(2)17-4-3-9-29-17/h3-10,12H,11H2,1-2H3
InChIKeyLWBFYKBFEPDXLE-UHFFFAOYSA-N
XLogP3.77
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine with MolForge

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Related Compounds

(E)-N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-phenylethanimine
CID 7403956
(E)-N-[(13-methyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine
CID 7377718
N-[(13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methoxy]-1-thiophen-2-ylethanimine
CID 3696922
(Z)-N-[(10-benzyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl)methoxy]-1-phenylethanimine
CID 6385549
2-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 2042803
4-[(2-methoxy-4-propylphenoxy)methyl]-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 2011879
1-(3,4-dimethoxyphenyl)-N-[[10-(3-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]methanimine
CID 2005743
4-[(3-methoxyphenoxy)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 663418
5,5-dimethyl-9-phenyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 6083737
4-[(3,5-dimethylpyrazol-1-yl)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776628
4-(furan-2-yl)-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4908452
4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582520

Frequently Asked Questions

What is the IUPAC name of N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine?
The IUPAC name of N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine (CID 5166983) is N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine.
What is the SMILES notation for N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine?
The canonical SMILES for N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine is CC(=NOCc1nc2c3cnn(-c4ccc(C)cc4)c3ncn2n1)c1cccs1.
What is the InChIKey of N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine?
The InChIKey is LWBFYKBFEPDXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7OS/c1-13-5-7-15(8-6-13)27-19-16(10-22-27)20-23-18(24-26(20)12-21-19)11-28-25-14(2)17-4-3-9-29-17/h3-10,12H,11H2,1-2H3.
What are the key properties of N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine?
N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine has a molecular weight of 403.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-thiophen-2-ylethanimine is sourced from PubChem (CID 5166983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).