ethyl 3,4-dimethyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,18,20(24),21-nonaene-18-carboxylate

C37H36N4O4 — CID 142591352

IUPACethyl 3,4-dimethyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,18,20(24),21-nonaene-18-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1Cc1cccnc1COCc1nn(C)c(C)c1-3
InChIInChI=1S/C37H36N4O4/c1-4-44-37(42)36-29(17-10-20-45-33-18-7-12-25-11-5-6-14-27(25)33)28-15-8-16-30-34-24(2)40(3)39-32(34)23-43-22-31-26(13-9-19-38-31)21-41(36)35(28)30/h5-9,11-16,18-19H,4,10,17,20-23H2,1-3H3
InChIKeyMPAJFEKZUQCPPQ-UHFFFAOYSA-N
MW600.72 g/mol
LogP7.17
Rot. Bonds7

About ethyl 3,4-dimethyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,18,20(24),21-nonaene-18-carboxylate

ethyl 3,4-dimethyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,18,20(24),21-nonaene-18-carboxylate (PubChem CID 142591352) has the molecular formula C37H36N4O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,18,20(24),21-nonaene-18-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,18,20(24),21-nonaene-18-carboxylate
PubChem CID142591352
Molecular FormulaC37H36N4O4
Molecular Weight600.72 g/mol
Exact Mass600.27
IUPAC Nameethyl 3,4-dimethyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,18,20(24),21-nonaene-18-carboxylate
SMILESCCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1Cc1cccnc1COCc1nn(C)c(C)c1-3
InChIInChI=1S/C37H36N4O4/c1-4-44-37(42)36-29(17-10-20-45-33-18-7-12-25-11-5-6-14-27(25)33)28-15-8-16-30-34-24(2)40(3)39-32(34)23-43-22-31-26(13-9-19-38-31)21-41(36)35(28)30/h5-9,11-16,18-19H,4,10,17,20-23H2,1-3H3
InChIKeyMPAJFEKZUQCPPQ-UHFFFAOYSA-N
XLogP7.17
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 57.17
H-Bond Donors ≤ 50
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 ethyl 3,4-dimethyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,18,20(24),21-nonaene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,18,20(24),21-nonaene-18-carboxylate?
The IUPAC name of ethyl 3,4-dimethyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,18,20(24),21-nonaene-18-carboxylate (CID 142591352) is ethyl 3,4-dimethyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,18,20(24),21-nonaene-18-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,18,20(24),21-nonaene-18-carboxylate?
The canonical SMILES for ethyl 3,4-dimethyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,18,20(24),21-nonaene-18-carboxylate is CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1Cc1cccnc1COCc1nn(C)c(C)c1-3.
What is the InChIKey of ethyl 3,4-dimethyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,18,20(24),21-nonaene-18-carboxylate?
The InChIKey is MPAJFEKZUQCPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O4/c1-4-44-37(42)36-29(17-10-20-45-33-18-7-12-25-11-5-6-14-27(25)33)28-15-8-16-30-34-24(2)40(3)39-32(34)23-43-22-31-26(13-9-19-38-31)21-41(36)35(28)30/h5-9,11-16,18-19H,4,10,17,20-23H2,1-3H3.
What are the key properties of ethyl 3,4-dimethyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,18,20(24),21-nonaene-18-carboxylate?
ethyl 3,4-dimethyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,18,20(24),21-nonaene-18-carboxylate has a molecular weight of 600.72 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethyl-19-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10(15),11,13,18,20(24),21-nonaene-18-carboxylate is sourced from PubChem (CID 142591352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).