4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine

C28H34N4OS — CID 156739206

About 4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine

4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine (PubChem CID 156739206) has the molecular formula C28H34N4OS and a molecular weight of 474.67 g/mol. Its IUPAC name is 4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine.

Molecular Properties

• Compound Name: 4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine
• PubChem CID: 156739206
• Molecular Formula: C28H34N4OS
• Molecular Weight: 474.67 g/mol
• Exact Mass: 474.25
• IUPAC Name: 4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine
• SMILES: CCc1cnc2c(sc3nc4c(cc32)COC(C)(C)C4)c1C(CC)CCc1ccc(N)c(N)c1
• InChI: InChI=1S/C28H34N4OS/c1-5-17(9-7-16-8-10-21(29)22(30)11-16)24-18(6-2)14-31-25-20-12-19-15-33-28(3,4)13-23(19)32-27(20)34-26(24)25/h8,10-12,14,17H,5-7,9,13,15,29-30H2,1-4H3
• InChIKey: USBBYDJMUNNHPI-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 87.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.67
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine?

The IUPAC name of 4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine (CID 156739206) is 4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine.

What is the SMILES notation for 4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine?

The canonical SMILES for 4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine is CCc1cnc2c(sc3nc4c(cc32)COC(C)(C)C4)c1C(CC)CCc1ccc(N)c(N)c1.

What is the InChIKey of 4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine?

The InChIKey is USBBYDJMUNNHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4OS/c1-5-17(9-7-16-8-10-21(29)22(30)11-16)24-18(6-2)14-31-25-20-12-19-15-33-28(3,4)13-23(19)32-27(20)34-26(24)25/h8,10-12,14,17H,5-7,9,13,15,29-30H2,1-4H3.

What are the key properties of 4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine?

4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine has a molecular weight of 474.67 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(14-ethyl-5,5-dimethyl-6-oxa-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaen-15-yl)pentyl]benzene-1,2-diamine is sourced from PubChem (CID 156739206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).