methyl 15-ethyl-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate

C40H50N4O2 — CID 163106398

About methyl 15-ethyl-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate

methyl 15-ethyl-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate (PubChem CID 163106398) has the molecular formula C40H50N4O2 and a molecular weight of 618.87 g/mol. Its IUPAC name is methyl 15-ethyl-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate.

Molecular Properties

• Compound Name: methyl 15-ethyl-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
• PubChem CID: 163106398
• Molecular Formula: C40H50N4O2
• Molecular Weight: 618.87 g/mol
• Exact Mass: 618.39
• IUPAC Name: methyl 15-ethyl-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
• SMILES: CCC1CN(C)C2Cc3c([nH]c4ccccc34)C(c3cccc4c5c([nH]c34)C3CC4CC(CC)C3N(CC5)C4)CC1C2C(=O)OC
• InChI: InChI=1S/C40H50N4O2/c1-5-23-16-22-17-32-37-28(14-15-44(20-22)39(23)32)26-11-9-12-27(36(26)42-37)30-18-29-24(6-2)21-43(3)34(35(29)40(45)46-4)19-31-25-10-7-8-13-33(25)41-38(30)31/h7-13,22-24,29-30,32,34-35,39,41-42H,5-6,14-21H2,1-4H3
• InChIKey: WFIHZDRDQMJSQS-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 64.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.87
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 15-ethyl-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate?

The IUPAC name of methyl 15-ethyl-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate (CID 163106398) is methyl 15-ethyl-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate.

What is the SMILES notation for methyl 15-ethyl-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate?

The canonical SMILES for methyl 15-ethyl-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate is CCC1CN(C)C2Cc3c([nH]c4ccccc34)C(c3cccc4c5c([nH]c34)C3CC4CC(CC)C3N(CC5)C4)CC1C2C(=O)OC.

What is the InChIKey of methyl 15-ethyl-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate?

The InChIKey is WFIHZDRDQMJSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O2/c1-5-23-16-22-17-32-37-28(14-15-44(20-22)39(23)32)26-11-9-12-27(36(26)42-37)30-18-29-24(6-2)21-43(3)34(35(29)40(45)46-4)19-31-25-10-7-8-13-33(25)41-38(30)31/h7-13,22-24,29-30,32,34-35,39,41-42H,5-6,14-21H2,1-4H3.

What are the key properties of methyl 15-ethyl-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate?

methyl 15-ethyl-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate has a molecular weight of 618.87 g/mol, XLogP of 7.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 15-ethyl-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate is sourced from PubChem (CID 163106398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).