13,27-dimethoxy-22-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide

C43H49N5O6 — CID 166829992

About 13,27-dimethoxy-22-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide

13,27-dimethoxy-22-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide (PubChem CID 166829992) has the molecular formula C43H49N5O6 and a molecular weight of 731.89 g/mol. Its IUPAC name is 13,27-dimethoxy-22-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide.

Molecular Properties

• Compound Name: 13,27-dimethoxy-22-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide
• PubChem CID: 166829992
• Molecular Formula: C43H49N5O6
• Molecular Weight: 731.89 g/mol
• Exact Mass: 731.37
• IUPAC Name: 13,27-dimethoxy-22-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide
• SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C(=O)NCCN3CCN(C)CC3)C5C2)CCN1C
• InChI: InChI=1S/C43H49N5O6/c1-45-17-19-47(20-18-45)16-13-44-43(49)48-15-12-29-24-37-38-26-32(29)33(48)22-28-7-10-35(50-3)36(23-28)52-31-8-5-27(6-9-31)21-34-40-30(11-14-46(34)2)25-39(51-4)41(53-37)42(40)54-38/h5-10,23-26,33-34H,11-22H2,1-4H3,(H,44,49)
• InChIKey: MJCNNBRNPWQTGH-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 88.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.89
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 13,27-dimethoxy-22-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide?

The IUPAC name of 13,27-dimethoxy-22-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide (CID 166829992) is 13,27-dimethoxy-22-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide.

What is the SMILES notation for 13,27-dimethoxy-22-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide?

The canonical SMILES for 13,27-dimethoxy-22-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide is COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C(=O)NCCN3CCN(C)CC3)C5C2)CCN1C.

What is the InChIKey of 13,27-dimethoxy-22-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide?

The InChIKey is MJCNNBRNPWQTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N5O6/c1-45-17-19-47(20-18-45)16-13-44-43(49)48-15-12-29-24-37-38-26-32(29)33(48)22-28-7-10-35(50-3)36(23-28)52-31-8-5-27(6-9-31)21-34-40-30(11-14-46(34)2)25-39(51-4)41(53-37)42(40)54-38/h5-10,23-26,33-34H,11-22H2,1-4H3,(H,44,49).

What are the key properties of 13,27-dimethoxy-22-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide?

13,27-dimethoxy-22-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide has a molecular weight of 731.89 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13,27-dimethoxy-22-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene-7-carboxamide is sourced from PubChem (CID 166829992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).