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

C71H78N6O8 — CID 159141823

IUPACethyl 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
SMILESC=CCOCc1c(-c2c(C)ccc3c(CCCOc4cccc5ccccc45)c(C(=O)OCC)n(CC=C)c23)c(C)nn1C.CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(C)c3c2n1CCCOCc1c-3c(C)nn1C
InChIInChI=1S/C37H41N3O4.C34H37N3O4/c1-7-21-40-35-30(20-19-25(4)33(35)34-26(5)38-39(6)31(34)24-42-22-8-2)29(36(40)37(41)43-9-3)17-13-23-44-32-18-12-15-27-14-10-11-16-28(27)32;1-5-40-34(38)33-26(14-9-20-41-29-15-8-12-24-11-6-7-13-25(24)29)27-17-16-22(2)30-31-23(3)35-36(4)28(31)21-39-19-10-18-37(33)32(27)30/h7-8,10-12,14-16,18-20H,1-2,9,13,17,21-24H2,3-6H3;6-8,11-13,15-17H,5,9-10,14,18-21H2,1-4H3
InChIKeyKIEISZRRYLAHLY-UHFFFAOYSA-N
MW1143.44 g/mol
LogP14.81
Rot. Bonds21

About 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

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 (PubChem CID 159141823) has the molecular formula C71H78N6O8 and a molecular weight of 1143.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID159141823
Molecular FormulaC71H78N6O8
Molecular Weight1143.44 g/mol
Exact Mass1142.59
IUPAC Nameethyl 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
SMILESC=CCOCc1c(-c2c(C)ccc3c(CCCOc4cccc5ccccc45)c(C(=O)OCC)n(CC=C)c23)c(C)nn1C.CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(C)c3c2n1CCCOCc1c-3c(C)nn1C
InChIInChI=1S/C37H41N3O4.C34H37N3O4/c1-7-21-40-35-30(20-19-25(4)33(35)34-26(5)38-39(6)31(34)24-42-22-8-2)29(36(40)37(41)43-9-3)17-13-23-44-32-18-12-15-27-14-10-11-16-28(27)32;1-5-40-34(38)33-26(14-9-20-41-29-15-8-12-24-11-6-7-13-25(24)29)27-17-16-22(2)30-31-23(3)35-36(4)28(31)21-39-19-10-18-37(33)32(27)30/h7-8,10-12,14-16,18-20H,1-2,9,13,17,21-24H2,3-6H3;6-8,11-13,15-17H,5,9-10,14,18-21H2,1-4H3
InChIKeyKIEISZRRYLAHLY-UHFFFAOYSA-N
XLogP14.81
TPSA135.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.44
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 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 with MolForge

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Related Compounds

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
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
ethyl 19-chloro-3,4,11-trimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
CID 166724711
N-ethylethanamine;5,8,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-3-propyl-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid
CID 160733489
ethyl (2Z)-3-amino-12-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-16-methyl-2-propanimidoyl-5-oxa-10-azatricyclo[8.6.1.013,17]heptadeca-1(16),2,11,13(17),14-pentaene-11-carboxylate
CID 155330770
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
N-ethylethanamine;15-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-3,5-dimethyl-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 160860535
3-ethyl-19-fluoro-5-methyl-15-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-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 142591479
ethyl 19-chloro-3-ethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-7-phenyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
CID 142591834
19-methoxy-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid;pentane
CID 167688865
N-ethylethanamine;19-methoxy-3,4-dimethyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 160634893

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOCc1c(-c2c(C)ccc3c(CCCOc4cccc5ccccc45)c(C(=O)OCC)n(CC=C)c23)c(C)nn1C.CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2ccc(C)c3c2n1CCCOCc1c-3c(C)nn1C.
What is the InChIKey of 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?
The InChIKey is KIEISZRRYLAHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O4.C34H37N3O4/c1-7-21-40-35-30(20-19-25(4)33(35)34-26(5)38-39(6)31(34)24-42-22-8-2)29(36(40)37(41)43-9-3)17-13-23-44-32-18-12-15-27-14-10-11-16-28(27)32;1-5-40-34(38)33-26(14-9-20-41-29-15-8-12-24-11-6-7-13-25(24)29)27-17-16-22(2)30-31-23(3)35-36(4)28(31)21-39-19-10-18-37(33)32(27)30/h7-8,10-12,14-16,18-20H,1-2,9,13,17,21-24H2,3-6H3;6-8,11-13,15-17H,5,9-10,14,18-21H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1143.44 g/mol, XLogP of 14.81, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159141823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).