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

C46H49N5O6 — CID 159678821

IUPACethyl 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
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CC=CCOCc1c-3c(COc2ccc(N3CCN(C(C)=O)CC3)cc2)nn1C
InChIInChI=1S/C46H49N5O6/c1-4-55-46(53)45-38(17-11-29-56-42-18-9-13-33-12-5-6-14-36(33)42)37-15-10-16-39-43-40(47-48(3)41(43)31-54-28-8-7-23-51(45)44(37)39)30-57-35-21-19-34(20-22-35)50-26-24-49(25-27-50)32(2)52/h5-10,12-16,18-22H,4,11,17,23-31H2,1-3H3
InChIKeyMUYLQIPTMVOTBP-UHFFFAOYSA-N
MW767.93 g/mol
LogP7.72
Rot. Bonds11

About 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

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 (PubChem CID 159678821) has the molecular formula C46H49N5O6 and a molecular weight of 767.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID159678821
Molecular FormulaC46H49N5O6
Molecular Weight767.93 g/mol
Exact Mass767.37
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CC=CCOCc1c-3c(COc2ccc(N3CCN(C(C)=O)CC3)cc2)nn1C
InChIInChI=1S/C46H49N5O6/c1-4-55-46(53)45-38(17-11-29-56-42-18-9-13-33-12-5-6-14-36(33)42)37-15-10-16-39-43-40(47-48(3)41(43)31-54-28-8-7-23-51(45)44(37)39)30-57-35-21-19-34(20-22-35)50-26-24-49(25-27-50)32(2)52/h5-10,12-16,18-22H,4,11,17,23-31H2,1-3H3
InChIKeyMUYLQIPTMVOTBP-UHFFFAOYSA-N
XLogP7.72
TPSA100.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.93
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(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
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
ethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride
CID 167702110
(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
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
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
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
ethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
CID 153463132
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CC=CCOCc1c-3c(COc2ccc(N3CCN(C(C)=O)CC3)cc2)nn1C.
What is the InChIKey of 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?
The InChIKey is MUYLQIPTMVOTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N5O6/c1-4-55-46(53)45-38(17-11-29-56-42-18-9-13-33-12-5-6-14-36(33)42)37-15-10-16-39-43-40(47-48(3)41(43)31-54-28-8-7-23-51(45)44(37)39)30-57-35-21-19-34(20-22-35)50-26-24-49(25-27-50)32(2)52/h5-10,12-16,18-22H,4,11,17,23-31H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 767.93 g/mol, XLogP of 7.72, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159678821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).