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

C39H51N5O3 — CID 160733489

IUPACN-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
SMILESCCCc1nn(C)c2c1-c1c(C)ccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)CCCN(C)C2.CCNCC
InChIInChI=1S/C35H40N4O3.C4H11N/c1-5-11-28-32-29(38(4)36-28)22-37(3)19-10-20-39-33-27(18-17-23(2)31(32)33)26(34(39)35(40)41)15-9-21-42-30-16-8-13-24-12-6-7-14-25(24)30;1-3-5-4-2/h6-8,12-14,16-18H,5,9-11,15,19-22H2,1-4H3,(H,40,41);5H,3-4H2,1-2H3
InChIKeyRUQNEXSDRNUVEF-UHFFFAOYSA-N
MW637.87 g/mol
LogP7.62
Rot. Bonds10

About 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

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 (PubChem CID 160733489) has the molecular formula C39H51N5O3 and a molecular weight of 637.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID160733489
Molecular FormulaC39H51N5O3
Molecular Weight637.87 g/mol
Exact Mass637.40
IUPAC NameN-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
SMILESCCCc1nn(C)c2c1-c1c(C)ccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)CCCN(C)C2.CCNCC
InChIInChI=1S/C35H40N4O3.C4H11N/c1-5-11-28-32-29(38(4)36-28)22-37(3)19-10-20-39-33-27(18-17-23(2)31(32)33)26(34(39)35(40)41)15-9-21-42-30-16-8-13-24-12-6-7-14-25(24)30;1-3-5-4-2/h6-8,12-14,16-18H,5,9-11,15,19-22H2,1-4H3,(H,40,41);5H,3-4H2,1-2H3
InChIKeyRUQNEXSDRNUVEF-UHFFFAOYSA-N
XLogP7.62
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.87
LogP ≤ 57.62
H-Bond Donors ≤ 52
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 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 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
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
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
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-ethyl-19-fluoro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4,8-dimethyl-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 155123796
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 3-ethyl-19-fluoro-8-methyl-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-carboxylate
CID 142591522
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
19-chloro-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-3,4,8-trimethyl-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 142591246
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
3-(3-naphthalen-1-yloxypropyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid
CID 91754241
19-chloro-3,8-diethyl-15-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-4-methyl-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;N-ethylethanamine
CID 166746729

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nn(C)c2c1-c1c(C)ccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)CCCN(C)C2.CCNCC.
What is the InChIKey of 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?
The InChIKey is RUQNEXSDRNUVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O3.C4H11N/c1-5-11-28-32-29(38(4)36-28)22-37(3)19-10-20-39-33-27(18-17-23(2)31(32)33)26(34(39)35(40)41)15-9-21-42-30-16-8-13-24-12-6-7-14-25(24)30;1-3-5-4-2/h6-8,12-14,16-18H,5,9-11,15,19-22H2,1-4H3,(H,40,41);5H,3-4H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 637.87 g/mol, XLogP of 7.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160733489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).