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

C40H53N5O5 — CID 159934594

IUPACmethane;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
SMILESC.CCNC.Cn1nc2c(c1CN1CCOCC1)-c1cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)CCCCOC2
InChIInChI=1S/C36H40N4O5.C3H9N.CH4/c1-38-31(23-39-17-21-43-22-18-39)33-29-13-7-12-27-28(14-8-20-45-32-15-6-10-25-9-2-3-11-26(25)32)35(36(41)42)40(34(27)29)16-4-5-19-44-24-30(33)37-38;1-3-4-2;/h2-3,6-7,9-13,15H,4-5,8,14,16-24H2,1H3,(H,41,42);4H,3H2,1-2H3;1H4
InChIKeyOABREMDZCCIUSE-UHFFFAOYSA-N
MW683.89 g/mol
LogP6.91
Rot. Bonds9

About 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

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 (PubChem CID 159934594) has the molecular formula C40H53N5O5 and a molecular weight of 683.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID159934594
Molecular FormulaC40H53N5O5
Molecular Weight683.89 g/mol
Exact Mass683.40
IUPAC Namemethane;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
SMILESC.CCNC.Cn1nc2c(c1CN1CCOCC1)-c1cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)CCCCOC2
InChIInChI=1S/C36H40N4O5.C3H9N.CH4/c1-38-31(23-39-17-21-43-22-18-39)33-29-13-7-12-27-28(14-8-20-45-32-15-6-10-25-9-2-3-11-26(25)32)35(36(41)42)40(34(27)29)16-4-5-19-44-24-30(33)37-38;1-3-4-2;/h2-3,6-7,9-13,15H,4-5,8,14,16-24H2,1H3,(H,41,42);4H,3H2,1-2H3;1H4
InChIKeyOABREMDZCCIUSE-UHFFFAOYSA-N
XLogP6.91
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.89
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 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
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
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
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
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
3-ethyl-4-methyl-15-(3-naphthalen-1-yloxypropyl)-9,9-dioxo-9λ6-thia-4,5,8,13-tetrazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylic acid
CID 142591712
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
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;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
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
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)-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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCNC.Cn1nc2c(c1CN1CCOCC1)-c1cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)CCCCOC2.
What is the InChIKey of 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?
The InChIKey is OABREMDZCCIUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O5.C3H9N.CH4/c1-38-31(23-39-17-21-43-22-18-39)33-29-13-7-12-27-28(14-8-20-45-32-15-6-10-25-9-2-3-11-26(25)32)35(36(41)42)40(34(27)29)16-4-5-19-44-24-30(33)37-38;1-3-4-2;/h2-3,6-7,9-13,15H,4-5,8,14,16-24H2,1H3,(H,41,42);4H,3H2,1-2H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 683.89 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159934594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).