1-[[(13E,14E)-13-[amino(propan-2-yloxy)methylidene]-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,18,20-pentazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16,19(23),20-heptaen-12-ylidene]amino]propan-2-ol

C30H43N7O4 — CID 177367567

About 1-[[(13E,14E)-13-[amino(propan-2-yloxy)methylidene]-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,18,20-pentazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16,19(23),20-heptaen-12-ylidene]amino]propan-2-ol

1-[[(13E,14E)-13-[amino(propan-2-yloxy)methylidene]-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,18,20-pentazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16,19(23),20-heptaen-12-ylidene]amino]propan-2-ol (PubChem CID 177367567) has the molecular formula C30H43N7O4 and a molecular weight of 565.72 g/mol. Its IUPAC name is 1-[[(13E,14E)-13-[amino(propan-2-yloxy)methylidene]-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,18,20-pentazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16,19(23),20-heptaen-12-ylidene]amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[[(13E,14E)-13-[amino(propan-2-yloxy)methylidene]-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,18,20-pentazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16,19(23),20-heptaen-12-ylidene]amino]propan-2-ol
• PubChem CID: 177367567
• Molecular Formula: C30H43N7O4
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.34
• IUPAC Name: 1-[[(13E,14E)-13-[amino(propan-2-yloxy)methylidene]-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,18,20-pentazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16,19(23),20-heptaen-12-ylidene]amino]propan-2-ol
• SMILES: CCN1CC(=N\CC(C)O)/C(=C(\N)OC(C)C)/C=C\c2c[nH]c3ncc(cc23)-c2c(COC)nn(C)c2OC(C)C1
• InChI: InChI=1S/C30H43N7O4/c1-8-37-15-20(5)41-30-27(26(17-39-7)35-36(30)6)22-11-24-21(13-33-29(24)34-14-22)9-10-23(28(31)40-18(2)3)25(16-37)32-12-19(4)38/h9-11,13-14,18-20,38H,8,12,15-17,31H2,1-7H3,(H,33,34)/b10-9-,28-23+,32-25+
• InChIKey: DHCYBINDMKMYEB-AQGKGTKNSA-N
• XLogP: 3.64
• TPSA: 136.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(13E,14E)-13-[amino(propan-2-yloxy)methylidene]-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,18,20-pentazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16,19(23),20-heptaen-12-ylidene]amino]propan-2-ol?

The IUPAC name of 1-[[(13E,14E)-13-[amino(propan-2-yloxy)methylidene]-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,18,20-pentazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16,19(23),20-heptaen-12-ylidene]amino]propan-2-ol (CID 177367567) is 1-[[(13E,14E)-13-[amino(propan-2-yloxy)methylidene]-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,18,20-pentazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16,19(23),20-heptaen-12-ylidene]amino]propan-2-ol.

What is the SMILES notation for 1-[[(13E,14E)-13-[amino(propan-2-yloxy)methylidene]-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,18,20-pentazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16,19(23),20-heptaen-12-ylidene]amino]propan-2-ol?

The canonical SMILES for 1-[[(13E,14E)-13-[amino(propan-2-yloxy)methylidene]-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,18,20-pentazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16,19(23),20-heptaen-12-ylidene]amino]propan-2-ol is CCN1CC(=N\CC(C)O)/C(=C(\N)OC(C)C)/C=C\c2c[nH]c3ncc(cc23)-c2c(COC)nn(C)c2OC(C)C1.

What is the InChIKey of 1-[[(13E,14E)-13-[amino(propan-2-yloxy)methylidene]-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,18,20-pentazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16,19(23),20-heptaen-12-ylidene]amino]propan-2-ol?

The InChIKey is DHCYBINDMKMYEB-AQGKGTKNSA-N. The full InChI is InChI=1S/C30H43N7O4/c1-8-37-15-20(5)41-30-27(26(17-39-7)35-36(30)6)22-11-24-21(13-33-29(24)34-14-22)9-10-23(28(31)40-18(2)3)25(16-37)32-12-19(4)38/h9-11,13-14,18-20,38H,8,12,15-17,31H2,1-7H3,(H,33,34)/b10-9-,28-23+,32-25+.

What are the key properties of 1-[[(13E,14E)-13-[amino(propan-2-yloxy)methylidene]-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,18,20-pentazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16,19(23),20-heptaen-12-ylidene]amino]propan-2-ol?

1-[[(13E,14E)-13-[amino(propan-2-yloxy)methylidene]-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,18,20-pentazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16,19(23),20-heptaen-12-ylidene]amino]propan-2-ol has a molecular weight of 565.72 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(13E,14E)-13-[amino(propan-2-yloxy)methylidene]-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-7-oxa-4,5,10,18,20-pentazatetracyclo[14.5.2.02,6.019,23]tricosa-1(22),2(6),3,14,16,19(23),20-heptaen-12-ylidene]amino]propan-2-ol is sourced from PubChem (CID 177367567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).