1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine

C24H28N6O3S — CID 3892507

IUPAC1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine
SMILESCCCN1CCc2c(sc3ncn4nc(CON=C(C)c5ccc(OC)c(OC)c5)nc4c23)C1
InChIInChI=1S/C24H28N6O3S/c1-5-9-29-10-8-17-20(12-29)34-24-22(17)23-26-21(27-30(23)14-25-24)13-33-28-15(2)16-6-7-18(31-3)19(11-16)32-4/h6-7,11,14H,5,8-10,12-13H2,1-4H3
InChIKeyLKDDRNUANLAWLP-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.07
Rot. Bonds8

About 1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine

1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine (PubChem CID 3892507) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine
PubChem CID3892507
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine
SMILESCCCN1CCc2c(sc3ncn4nc(CON=C(C)c5ccc(OC)c(OC)c5)nc4c23)C1
InChIInChI=1S/C24H28N6O3S/c1-5-9-29-10-8-17-20(12-29)34-24-22(17)23-26-21(27-30(23)14-25-24)13-33-28-15(2)16-6-7-18(31-3)19(11-16)32-4/h6-7,11,14H,5,8-10,12-13H2,1-4H3
InChIKeyLKDDRNUANLAWLP-UHFFFAOYSA-N
XLogP4.07
TPSA86.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine with MolForge

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

Launch Full Analysis

Related Compounds

13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1417924
4-benzyl-13-propyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4896920
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
13-benzyl-4-(3,4-dimethoxyphenyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1417762
(E)-1-(3,4-dimethoxyphenyl)-N-[[11,12-dimethyl-10-(pyridin-3-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]ethanimine
CID 40921603
2-(13-propyl-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)aniline
CID 4870075
(Z)-1-(4-chlorophenyl)-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]methanimine
CID 6389669
(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
4-[(3,4-dimethoxyphenyl)methyl]-14,14-dimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1388896
4-[(2,3-dimethylphenoxy)methyl]-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)-pentaene
CID 4900381
4-[4-(difluoromethoxy)-3-methoxyphenyl]-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)-pentaene
CID 19334782
4-methoxy-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)-pentaene
CID 19334752

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine (CID 3892507) is 1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine is CCCN1CCc2c(sc3ncn4nc(CON=C(C)c5ccc(OC)c(OC)c5)nc4c23)C1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine?
The InChIKey is LKDDRNUANLAWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-5-9-29-10-8-17-20(12-29)34-24-22(17)23-26-21(27-30(23)14-25-24)13-33-28-15(2)16-6-7-18(31-3)19(11-16)32-4/h6-7,11,14H,5,8-10,12-13H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine?
1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine has a molecular weight of 480.59 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-[(13-propyl-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]ethanimine is sourced from PubChem (CID 3892507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).