ethyl 5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-(phenylmethoxymethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate

C41H41N3O5 — CID 161421730

IUPACethyl 5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-(phenylmethoxymethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CC=CCOCc1c-3c(COCc2ccccc2)nn1C
InChIInChI=1S/C41H41N3O5/c1-3-48-41(45)40-33(21-13-25-49-37-22-11-17-30-16-7-8-18-31(30)37)32-19-12-20-34-38-35(27-47-26-29-14-5-4-6-15-29)42-43(2)36(38)28-46-24-10-9-23-44(40)39(32)34/h4-12,14-20,22H,3,13,21,23-28H2,1-2H3
InChIKeyVWVBGPVMOLACDT-UHFFFAOYSA-N
MW655.80 g/mol
LogP8.19
Rot. Bonds11

About ethyl 5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-(phenylmethoxymethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate

ethyl 5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-(phenylmethoxymethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate (PubChem CID 161421730) has the molecular formula C41H41N3O5 and a molecular weight of 655.80 g/mol. Its IUPAC name is ethyl 5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-(phenylmethoxymethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-(phenylmethoxymethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate
PubChem CID161421730
Molecular FormulaC41H41N3O5
Molecular Weight655.80 g/mol
Exact Mass655.30
IUPAC Nameethyl 5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-(phenylmethoxymethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CC=CCOCc1c-3c(COCc2ccccc2)nn1C
InChIInChI=1S/C41H41N3O5/c1-3-48-41(45)40-33(21-13-25-49-37-22-11-17-30-16-7-8-18-31(30)37)32-19-12-20-34-38-35(27-47-26-29-14-5-4-6-15-29)42-43(2)36(38)28-46-24-10-9-23-44(40)39(32)34/h4-12,14-20,22H,3,13,21,23-28H2,1-2H3
InChIKeyVWVBGPVMOLACDT-UHFFFAOYSA-N
XLogP8.19
TPSA76.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-(phenylmethoxymethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate with MolForge

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Related Compounds

ethyl 3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate
CID 159678821
(10Z)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-[2-(oxan-2-yloxy)ethyl]-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid
CID 146444222
(10Z)-3-ethyl-5-(2-morpholin-4-ylethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid
CID 146444235
3-(ethoxymethyl)-5,8-dimethyl-15-(3-naphthalen-1-yloxypropyl)-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
CID 146444257
ethane;3-(methoxymethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
CID 145403029
3-(bromomethyl)-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylic acid
CID 146444268
ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaen-14-yl]methanol
CID 167149206
(10Z)-3-ethyl-19-fluoro-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylic acid
CID 167149175
(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
5,14-dimethyl-3-(morpholin-4-ylmethyl)-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene
CID 167040457
ethyl 7-[1,3-dimethyl-5-(prop-2-enoxymethyl)pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1-prop-2-enylindole-2-carboxylate;ethyl 3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylate
CID 159141823
N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid
CID 162033016

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-(phenylmethoxymethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate?
The IUPAC name of ethyl 5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-(phenylmethoxymethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate (CID 161421730) is ethyl 5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-(phenylmethoxymethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate.
What is the SMILES notation for ethyl 5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-(phenylmethoxymethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate?
The canonical SMILES for ethyl 5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-(phenylmethoxymethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate is CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CC=CCOCc1c-3c(COCc2ccccc2)nn1C.
What is the InChIKey of ethyl 5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-(phenylmethoxymethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate?
The InChIKey is VWVBGPVMOLACDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N3O5/c1-3-48-41(45)40-33(21-13-25-49-37-22-11-17-30-16-7-8-18-31(30)37)32-19-12-20-34-38-35(27-47-26-29-14-5-4-6-15-29)42-43(2)36(38)28-46-24-10-9-23-44(40)39(32)34/h4-12,14-20,22H,3,13,21,23-28H2,1-2H3.
What are the key properties of ethyl 5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-(phenylmethoxymethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate?
ethyl 5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-(phenylmethoxymethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate has a molecular weight of 655.80 g/mol, XLogP of 8.19, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-15-(3-naphthalen-1-yloxypropyl)-3-(phenylmethoxymethyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate is sourced from PubChem (CID 161421730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).