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

C36H42N4O3 — CID 167040457

IUPAC5,14-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
SMILESCc1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCCOCc1c-3c(CN2CCOCC2)nn1C
InChIInChI=1S/C36H42N4O3/c1-26-28(15-9-21-43-34-16-7-11-27-10-3-4-12-29(27)34)30-13-8-14-31-35-32(24-39-18-22-41-23-19-39)37-38(2)33(35)25-42-20-6-5-17-40(26)36(30)31/h3-4,7-8,10-14,16H,5-6,9,15,17-25H2,1-2H3
InChIKeyBOWGCGQEMOSSTC-UHFFFAOYSA-N
MW578.76 g/mol
LogP6.66
Rot. Bonds7

About 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

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 (PubChem CID 167040457) has the molecular formula C36H42N4O3 and a molecular weight of 578.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,14-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
PubChem CID167040457
Molecular FormulaC36H42N4O3
Molecular Weight578.76 g/mol
Exact Mass578.33
IUPAC Name5,14-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
SMILESCc1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCCOCc1c-3c(CN2CCOCC2)nn1C
InChIInChI=1S/C36H42N4O3/c1-26-28(15-9-21-43-34-16-7-11-27-10-3-4-12-29(27)34)30-13-8-14-31-35-32(24-39-18-22-41-23-19-39)37-38(2)33(35)25-42-20-6-5-17-40(26)36(30)31/h3-4,7-8,10-14,16H,5-6,9,15,17-25H2,1-2H3
InChIKeyBOWGCGQEMOSSTC-UHFFFAOYSA-N
XLogP6.66
TPSA53.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 56.66
H-Bond Donors ≤ 50
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 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 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
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
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
(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
3-ethyl-19-fluoro-14-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
CID 167149183
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-(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;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-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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCCOCc1c-3c(CN2CCOCC2)nn1C.
What is the InChIKey of 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?
The InChIKey is BOWGCGQEMOSSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O3/c1-26-28(15-9-21-43-34-16-7-11-27-10-3-4-12-29(27)34)30-13-8-14-31-35-32(24-39-18-22-41-23-19-39)37-38(2)33(35)25-42-20-6-5-17-40(26)36(30)31/h3-4,7-8,10-14,16H,5-6,9,15,17-25H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 578.76 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167040457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).