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

C37H46N4O5 — CID 160634893

IUPACN-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
SMILESCCNCC.COc1ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n3c2c1-c1c(nn(C)c1C)COCCCC3
InChIInChI=1S/C33H35N3O5.C4H11N/c1-21-29-26(34-35(21)2)20-40-18-7-6-17-36-31-25(15-16-28(39-3)30(29)31)24(32(36)33(37)38)13-9-19-41-27-14-8-11-22-10-4-5-12-23(22)27;1-3-5-4-2/h4-5,8,10-12,14-16H,6-7,9,13,17-20H2,1-3H3,(H,37,38);5H,3-4H2,1-2H3
InChIKeyRIKHMZHMIXFXEO-UHFFFAOYSA-N
MW626.80 g/mol
LogP7.15
Rot. Bonds9

About 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

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 (PubChem CID 160634893) has the molecular formula C37H46N4O5 and a molecular weight of 626.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID160634893
Molecular FormulaC37H46N4O5
Molecular Weight626.80 g/mol
Exact Mass626.35
IUPAC NameN-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
SMILESCCNCC.COc1ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n3c2c1-c1c(nn(C)c1C)COCCCC3
InChIInChI=1S/C33H35N3O5.C4H11N/c1-21-29-26(34-35(21)2)20-40-18-7-6-17-36-31-25(15-16-28(39-3)30(29)31)24(32(36)33(37)38)13-9-19-41-27-14-8-11-22-10-4-5-12-23(22)27;1-3-5-4-2/h4-5,8,10-12,14-16H,6-7,9,13,17-20H2,1-3H3,(H,37,38);5H,3-4H2,1-2H3
InChIKeyRIKHMZHMIXFXEO-UHFFFAOYSA-N
XLogP7.15
TPSA99.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 57.15
H-Bond Donors ≤ 52
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'}

Analyze 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 with MolForge

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Related Compounds

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
17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid
CID 142591313
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
19-chloro-3-methyl-15-(3-naphthalen-1-yloxypropyl)-4-(3-oxopropyl)-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 155123533
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
N-ethylethanamine;3-ethyl-23-fluoro-4-methyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,17-triazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylic acid
CID 160788648
15-(2-hydroxyethyl)-3,4-dimethyl-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 146444248
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
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-(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
19-fluoro-3,4-dimethyl-7-(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),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 142591860
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNCC.COc1ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n3c2c1-c1c(nn(C)c1C)COCCCC3.
What is the InChIKey of 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?
The InChIKey is RIKHMZHMIXFXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5.C4H11N/c1-21-29-26(34-35(21)2)20-40-18-7-6-17-36-31-25(15-16-28(39-3)30(29)31)24(32(36)33(37)38)13-9-19-41-27-14-8-11-22-10-4-5-12-23(22)27;1-3-5-4-2/h4-5,8,10-12,14-16H,6-7,9,13,17-20H2,1-3H3,(H,37,38);5H,3-4H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 626.80 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160634893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).