(10Z)-14-(ethoxymethyl)-3-[[4-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene

C45H50N4O6 — CID 147601883

About (10Z)-14-(ethoxymethyl)-3-[[4-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene

(10Z)-14-(ethoxymethyl)-3-[[4-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene (PubChem CID 147601883) has the molecular formula C45H50N4O6 and a molecular weight of 742.92 g/mol. Its IUPAC name is (10Z)-14-(ethoxymethyl)-3-[[4-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene.

Molecular Properties

• Compound Name: (10Z)-14-(ethoxymethyl)-3-[[4-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene
• PubChem CID: 147601883
• Molecular Formula: C45H50N4O6
• Molecular Weight: 742.92 g/mol
• Exact Mass: 742.37
• IUPAC Name: (10Z)-14-(ethoxymethyl)-3-[[4-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene
• SMILES: CCOCc1c(CCCOc2cccc3ccccc23)c2cccc3c2n1N/C=C\COCc1c-3c(COc2ccc(C3(OC)CCOCC3)cc2)nn1C
• InChI: InChI=1S/C45H50N4O6/c1-4-51-30-40-36(16-9-26-54-42-17-7-12-32-11-5-6-13-35(32)42)37-14-8-15-38-43-39(47-48(2)41(43)31-53-25-10-24-46-49(40)44(37)38)29-55-34-20-18-33(19-21-34)45(50-3)22-27-52-28-23-45/h5-8,10-15,17-21,24,46H,4,9,16,22-23,25-31H2,1-3H3/b24-10-
• InChIKey: GAHRBUQHZJCNPG-VROXFSQNSA-N
• XLogP: 8.56
• TPSA: 90.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.92
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10Z)-14-(ethoxymethyl)-3-[[4-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene?

The IUPAC name of (10Z)-14-(ethoxymethyl)-3-[[4-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene (CID 147601883) is (10Z)-14-(ethoxymethyl)-3-[[4-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene.

What is the SMILES notation for (10Z)-14-(ethoxymethyl)-3-[[4-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene?

The canonical SMILES for (10Z)-14-(ethoxymethyl)-3-[[4-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene is CCOCc1c(CCCOc2cccc3ccccc23)c2cccc3c2n1N/C=C\COCc1c-3c(COc2ccc(C3(OC)CCOCC3)cc2)nn1C.

What is the InChIKey of (10Z)-14-(ethoxymethyl)-3-[[4-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene?

The InChIKey is GAHRBUQHZJCNPG-VROXFSQNSA-N. The full InChI is InChI=1S/C45H50N4O6/c1-4-51-30-40-36(16-9-26-54-42-17-7-12-32-11-5-6-13-35(32)42)37-14-8-15-38-43-39(47-48(2)41(43)31-53-25-10-24-46-49(40)44(37)38)29-55-34-20-18-33(19-21-34)45(50-3)22-27-52-28-23-45/h5-8,10-15,17-21,24,46H,4,9,16,22-23,25-31H2,1-3H3/b24-10-.

What are the key properties of (10Z)-14-(ethoxymethyl)-3-[[4-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene?

(10Z)-14-(ethoxymethyl)-3-[[4-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene has a molecular weight of 742.92 g/mol, XLogP of 8.56, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z)-14-(ethoxymethyl)-3-[[4-(4-methoxyoxan-4-yl)phenoxy]methyl]-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene is sourced from PubChem (CID 147601883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).