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-carboxylic acid;pentane

C40H44N4O4 — CID 157330709

IUPAC3,4-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-carboxylic acid;pentane
SMILESCCCCC.Cc1c2c(nn1C)COCc1ncccc1Cn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3cccc-2c31
InChIInChI=1S/C35H32N4O4.C5H12/c1-22-32-28-14-6-13-26-27(15-8-18-43-31-16-5-10-23-9-3-4-12-25(23)31)34(35(40)41)39(33(26)28)19-24-11-7-17-36-29(24)20-42-21-30(32)37-38(22)2;1-3-5-4-2/h3-7,9-14,16-17H,8,15,18-21H2,1-2H3,(H,40,41);3-5H2,1-2H3
InChIKeyBFGFZFUZHLXZCE-UHFFFAOYSA-N
MW644.82 g/mol
LogP8.88
Rot. Bonds8

About 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-carboxylic acid;pentane

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-carboxylic acid;pentane (PubChem CID 157330709) has the molecular formula C40H44N4O4 and a molecular weight of 644.82 g/mol. Its IUPAC name is 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-carboxylic acid;pentane.

Molecular Properties

Compound Name3,4-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-carboxylic acid;pentane
PubChem CID157330709
Molecular FormulaC40H44N4O4
Molecular Weight644.82 g/mol
Exact Mass644.34
IUPAC Name3,4-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-carboxylic acid;pentane
SMILESCCCCC.Cc1c2c(nn1C)COCc1ncccc1Cn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3cccc-2c31
InChIInChI=1S/C35H32N4O4.C5H12/c1-22-32-28-14-6-13-26-27(15-8-18-43-31-16-5-10-23-9-3-4-12-25(23)31)34(35(40)41)39(33(26)28)19-24-11-7-17-36-29(24)20-42-21-30(32)37-38(22)2;1-3-5-4-2/h3-7,9-14,16-17H,8,15,18-21H2,1-2H3,(H,40,41);3-5H2,1-2H3
InChIKeyBFGFZFUZHLXZCE-UHFFFAOYSA-N
XLogP8.88
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 58.88
H-Bond Donors ≤ 51
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 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-carboxylic acid;pentane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid;pentane?
The IUPAC name of 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-carboxylic acid;pentane (CID 157330709) is 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-carboxylic acid;pentane.
What is the SMILES notation for 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-carboxylic acid;pentane?
The canonical SMILES for 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-carboxylic acid;pentane is CCCCC.Cc1c2c(nn1C)COCc1ncccc1Cn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3cccc-2c31.
What is the InChIKey of 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-carboxylic acid;pentane?
The InChIKey is BFGFZFUZHLXZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O4.C5H12/c1-22-32-28-14-6-13-26-27(15-8-18-43-31-16-5-10-23-9-3-4-12-25(23)31)34(35(40)41)39(33(26)28)19-24-11-7-17-36-29(24)20-42-21-30(32)37-38(22)2;1-3-5-4-2/h3-7,9-14,16-17H,8,15,18-21H2,1-2H3,(H,40,41);3-5H2,1-2H3.
What are the key properties of 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-carboxylic acid;pentane?
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-carboxylic acid;pentane has a molecular weight of 644.82 g/mol, XLogP of 8.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid;pentane is sourced from PubChem (CID 157330709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).