18-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one

C31H30N2O4S — CID 71826593

About 18-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one

18-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one (PubChem CID 71826593) has the molecular formula C31H30N2O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is 18-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one.

Molecular Properties

• Compound Name: 18-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one
• PubChem CID: 71826593
• Molecular Formula: C31H30N2O4S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.19
• IUPAC Name: 18-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one
• SMILES: COc1ccc2c(c1)CCC1C2CCC2(C)c3c(sc4ncn(Cc5ccc6c(c5)OCO6)c(=O)c34)CC12
• InChI: InChI=1S/C31H30N2O4S/c1-31-10-9-21-20-7-5-19(35-2)12-18(20)4-6-22(21)23(31)13-26-28(31)27-29(38-26)32-15-33(30(27)34)14-17-3-8-24-25(11-17)37-16-36-24/h3,5,7-8,11-12,15,21-23H,4,6,9-10,13-14,16H2,1-2H3
• InChIKey: KAOIBWQCFGNZBY-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 62.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 18-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one?

The IUPAC name of 18-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one (CID 71826593) is 18-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one.

What is the SMILES notation for 18-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one?

The canonical SMILES for 18-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one is COc1ccc2c(c1)CCC1C2CCC2(C)c3c(sc4ncn(Cc5ccc6c(c5)OCO6)c(=O)c34)CC12.

What is the InChIKey of 18-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one?

The InChIKey is KAOIBWQCFGNZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O4S/c1-31-10-9-21-20-7-5-19(35-2)12-18(20)4-6-22(21)23(31)13-26-28(31)27-29(38-26)32-15-33(30(27)34)14-17-3-8-24-25(11-17)37-16-36-24/h3,5,7-8,11-12,15,21-23H,4,6,9-10,13-14,16H2,1-2H3.

What are the key properties of 18-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one?

18-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one has a molecular weight of 526.66 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-14-methyl-22-thia-18,20-diazahexacyclo[12.10.0.02,11.05,10.015,23.016,21]tetracosa-5(10),6,8,15(23),16(21),19-hexaen-17-one is sourced from PubChem (CID 71826593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).