N-[3-(ethylamino)propyl]-13,27-dimethoxy-22-methyl-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

C41H46N4O6 — CID 166829990

About N-[3-(ethylamino)propyl]-13,27-dimethoxy-22-methyl-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

N-[3-(ethylamino)propyl]-13,27-dimethoxy-22-methyl-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 166829990) has the molecular formula C41H46N4O6 and a molecular weight of 690.84 g/mol. Its IUPAC name is N-[3-(ethylamino)propyl]-13,27-dimethoxy-22-methyl-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: N-[3-(ethylamino)propyl]-13,27-dimethoxy-22-methyl-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: 166829990
• Molecular Formula: C41H46N4O6
• Molecular Weight: 690.84 g/mol
• Exact Mass: 690.34
• IUPAC Name: N-[3-(ethylamino)propyl]-13,27-dimethoxy-22-methyl-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: CCNCCCNC(=O)N1CCc2cc3c4cc2C1Cc1ccc(OC)c(c1)Oc1ccc(cc1)CC1c2c(cc(OC)c(c2O4)O3)CCN1C
• InChI: InChI=1S/C41H46N4O6/c1-5-42-15-6-16-43-41(46)45-18-14-27-22-35-36-24-30(27)31(45)20-26-9-12-33(47-3)34(21-26)49-29-10-7-25(8-11-29)19-32-38-28(13-17-44(32)2)23-37(48-4)39(50-35)40(38)51-36/h7-12,21-24,31-32,42H,5-6,13-20H2,1-4H3,(H,43,46)
• InChIKey: JIJMBAOJEHIJPI-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 93.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.84
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylamino)propyl]-13,27-dimethoxy-22-methyl-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 N-[3-(ethylamino)propyl]-13,27-dimethoxy-22-methyl-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 166829990) is N-[3-(ethylamino)propyl]-13,27-dimethoxy-22-methyl-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 N-[3-(ethylamino)propyl]-13,27-dimethoxy-22-methyl-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 N-[3-(ethylamino)propyl]-13,27-dimethoxy-22-methyl-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 CCNCCCNC(=O)N1CCc2cc3c4cc2C1Cc1ccc(OC)c(c1)Oc1ccc(cc1)CC1c2c(cc(OC)c(c2O4)O3)CCN1C.

What is the InChIKey of N-[3-(ethylamino)propyl]-13,27-dimethoxy-22-methyl-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 JIJMBAOJEHIJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N4O6/c1-5-42-15-6-16-43-41(46)45-18-14-27-22-35-36-24-30(27)31(45)20-26-9-12-33(47-3)34(21-26)49-29-10-7-25(8-11-29)19-32-38-28(13-17-44(32)2)23-37(48-4)39(50-35)40(38)51-36/h7-12,21-24,31-32,42H,5-6,13-20H2,1-4H3,(H,43,46).

What are the key properties of N-[3-(ethylamino)propyl]-13,27-dimethoxy-22-methyl-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?

N-[3-(ethylamino)propyl]-13,27-dimethoxy-22-methyl-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 690.84 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(ethylamino)propyl]-13,27-dimethoxy-22-methyl-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 166829990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).