(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

C38H41N3O6 — CID 146444222

IUPAC(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
SMILESCn1nc(CCOC2CCCCO2)c2c1COC/C=C\Cn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3cccc-2c31
InChIInChI=1S/C38H41N3O6/c1-40-32-25-44-21-7-5-20-41-36-28(14-9-15-30(36)35(32)31(39-40)19-24-47-34-18-4-6-22-46-34)29(37(41)38(42)43)16-10-23-45-33-17-8-12-26-11-2-3-13-27(26)33/h2-3,5,7-9,11-15,17,34H,4,6,10,16,18-25H2,1H3,(H,42,43)/b7-5-
InChIKeyHZMLOIPSLXZTEG-ALCCZGGFSA-N
MW635.76 g/mol
LogP7.08
Rot. Bonds10

About (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

(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 (PubChem CID 146444222) has the molecular formula C38H41N3O6 and a molecular weight of 635.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146444222
Molecular FormulaC38H41N3O6
Molecular Weight635.76 g/mol
Exact Mass635.30
IUPAC Name(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
SMILESCn1nc(CCOC2CCCCO2)c2c1COC/C=C\Cn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3cccc-2c31
InChIInChI=1S/C38H41N3O6/c1-40-32-25-44-21-7-5-20-41-36-28(14-9-15-30(36)35(32)31(39-40)19-24-47-34-18-4-6-22-46-34)29(37(41)38(42)43)16-10-23-45-33-17-8-12-26-11-2-3-13-27(26)33/h2-3,5,7-9,11-15,17,34H,4,6,10,16,18-25H2,1H3,(H,42,43)/b7-5-
InChIKeyHZMLOIPSLXZTEG-ALCCZGGFSA-N
XLogP7.08
TPSA96.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.76
LogP ≤ 57.08
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
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-(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
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
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
(10Z)-3-ethyl-19-fluoro-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 167149175
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
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
ethoxy-[(10Z)-19-fluoro-3,5-dimethyl-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-heptaen-14-yl]methanol
CID 167149206
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1nc(CCOC2CCCCO2)c2c1COC/C=C\Cn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3cccc-2c31.
What is the InChIKey of (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?
The InChIKey is HZMLOIPSLXZTEG-ALCCZGGFSA-N. The full InChI is InChI=1S/C38H41N3O6/c1-40-32-25-44-21-7-5-20-41-36-28(14-9-15-30(36)35(32)31(39-40)19-24-47-34-18-4-6-22-46-34)29(37(41)38(42)43)16-10-23-45-33-17-8-12-26-11-2-3-13-27(26)33/h2-3,5,7-9,11-15,17,34H,4,6,10,16,18-25H2,1H3,(H,42,43)/b7-5-.
What are the key properties of (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?
(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 has a molecular weight of 635.76 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146444222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).