4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,15-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;3-methyl-N-(3-methyl-2H-isoindol-1-yl)isoindol-1-imine

C61H48N10O2S2 — CID 158208379

About 4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,15-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;3-methyl-N-(3-methyl-2H-isoindol-1-yl)isoindol-1-imine

4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,15-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;3-methyl-N-(3-methyl-2H-isoindol-1-yl)isoindol-1-imine (PubChem CID 158208379) has the molecular formula C61H48N10O2S2 and a molecular weight of 1017.26 g/mol. Its IUPAC name is 4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,15-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;3-methyl-N-(3-methyl-2H-isoindol-1-yl)isoindol-1-imine.

Molecular Properties

• Compound Name: 4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,15-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;3-methyl-N-(3-methyl-2H-isoindol-1-yl)isoindol-1-imine
• PubChem CID: 158208379
• Molecular Formula: C61H48N10O2S2
• Molecular Weight: 1017.26 g/mol
• Exact Mass: 1016.34
• IUPAC Name: 4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,15-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;3-methyl-N-(3-methyl-2H-isoindol-1-yl)isoindol-1-imine
• SMILES: CC1=NC(=Nc2[nH]c(C)c3ccccc23)c2ccccc21.CC1=Nc2c(ccc3ccc4[nH]c(C)nc4c23)C1.Cc1nc2c(ccc3ccc4oc(C)nc4c32)o1.Cc1nc2c(ccc3ccc4sc(C)nc4c32)s1
• InChI: InChI=1S/C18H15N3.C15H13N3.C14H10N2O2.C14H10N2S2/c1-11-13-7-3-5-9-15(13)17(19-11)21-18-16-10-6-4-8-14(16)12(2)20-18;1-8-7-11-4-3-10-5-6-12-15(18-9(2)17-12)13(10)14(11)16-8;2*1-7-15-13-10(17-7)5-3-9-4-6-11-14(12(9)13)16-8(2)18-11/h3-10,19H,1-2H3;3-6H,7H2,1-2H3,(H,17,18);2*3-6H,1-2H3
• InChIKey: GBTPCFBESIVYHM-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 159.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.26
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,15-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;3-methyl-N-(3-methyl-2H-isoindol-1-yl)isoindol-1-imine?

The IUPAC name of 4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,15-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;3-methyl-N-(3-methyl-2H-isoindol-1-yl)isoindol-1-imine (CID 158208379) is 4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,15-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;3-methyl-N-(3-methyl-2H-isoindol-1-yl)isoindol-1-imine.

What is the SMILES notation for 4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,15-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;3-methyl-N-(3-methyl-2H-isoindol-1-yl)isoindol-1-imine?

The canonical SMILES for 4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,15-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;3-methyl-N-(3-methyl-2H-isoindol-1-yl)isoindol-1-imine is CC1=NC(=Nc2[nH]c(C)c3ccccc23)c2ccccc21.CC1=Nc2c(ccc3ccc4[nH]c(C)nc4c23)C1.Cc1nc2c(ccc3ccc4oc(C)nc4c32)o1.Cc1nc2c(ccc3ccc4sc(C)nc4c32)s1.

What is the InChIKey of 4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,15-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;3-methyl-N-(3-methyl-2H-isoindol-1-yl)isoindol-1-imine?

The InChIKey is GBTPCFBESIVYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3.C15H13N3.C14H10N2O2.C14H10N2S2/c1-11-13-7-3-5-9-15(13)17(19-11)21-18-16-10-6-4-8-14(16)12(2)20-18;1-8-7-11-4-3-10-5-6-12-15(18-9(2)17-12)13(10)14(11)16-8;2*1-7-15-13-10(17-7)5-3-9-4-6-11-14(12(9)13)16-8(2)18-11/h3-10,19H,1-2H3;3-6H,7H2,1-2H3,(H,17,18);2*3-6H,1-2H3.

What are the key properties of 4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,15-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;3-methyl-N-(3-methyl-2H-isoindol-1-yl)isoindol-1-imine?

4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,15-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;3-methyl-N-(3-methyl-2H-isoindol-1-yl)isoindol-1-imine has a molecular weight of 1017.26 g/mol, XLogP of 16.47, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4,14-dimethyl-5,13-dioxa-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-5,13-dithia-3,15-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;4,14-dimethyl-3,5,15-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16),14-heptaene;3-methyl-N-(3-methyl-2H-isoindol-1-yl)isoindol-1-imine is sourced from PubChem (CID 158208379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).