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

C37H47N3O5 — CID 145403029

IUPACethane;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
SMILESCC.CC.COCc1nn(C)c2c1-c1cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)CCCCOC2
InChIInChI=1S/C33H35N3O5.2C2H6/c1-35-28-21-40-18-6-5-17-36-31-24(13-8-14-26(31)30(28)27(34-35)20-39-2)25(32(36)33(37)38)15-9-19-41-29-16-7-11-22-10-3-4-12-23(22)29;2*1-2/h3-4,7-8,10-14,16H,5-6,9,15,17-21H2,1-2H3,(H,37,38);2*1-2H3
InChIKeyWDWHIRGUAOQGJZ-UHFFFAOYSA-N
MW613.80 g/mol
LogP8.41
Rot. Bonds8

About 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

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 (PubChem CID 145403029) has the molecular formula C37H47N3O5 and a molecular weight of 613.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID145403029
Molecular FormulaC37H47N3O5
Molecular Weight613.80 g/mol
Exact Mass613.35
IUPAC Nameethane;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
SMILESCC.CC.COCc1nn(C)c2c1-c1cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)CCCCOC2
InChIInChI=1S/C33H35N3O5.2C2H6/c1-35-28-21-40-18-6-5-17-36-31-24(13-8-14-26(31)30(28)27(34-35)20-39-2)25(32(36)33(37)38)15-9-19-41-29-16-7-11-22-10-3-4-12-23(22)29;2*1-2/h3-4,7-8,10-14,16H,5-6,9,15,17-21H2,1-2H3,(H,37,38);2*1-2H3
InChIKeyWDWHIRGUAOQGJZ-UHFFFAOYSA-N
XLogP8.41
TPSA87.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
(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
methane;N-methylethanamine;4-methyl-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),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 159934594
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
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
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.COCc1nn(C)c2c1-c1cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)CCCCOC2.
What is the InChIKey of 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?
The InChIKey is WDWHIRGUAOQGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5.2C2H6/c1-35-28-21-40-18-6-5-17-36-31-24(13-8-14-26(31)30(28)27(34-35)20-39-2)25(32(36)33(37)38)15-9-19-41-29-16-7-11-22-10-3-4-12-23(22)29;2*1-2/h3-4,7-8,10-14,16H,5-6,9,15,17-21H2,1-2H3,(H,37,38);2*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 613.80 g/mol, XLogP of 8.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145403029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).