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

C35H32N4O4 — CID 142591415

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
SMILESCc1c2c(nn1C)COCc1ncccc1Cn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3cccc-2c31
InChIInChI=1S/C35H32N4O4/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/h3-7,9-14,16-17H,8,15,18-21H2,1-2H3,(H,40,41)
InChIKeyPURYZUVPWLOMBN-UHFFFAOYSA-N
MW572.67 g/mol
LogP6.69
Rot. Bonds6

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

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 (PubChem CID 142591415) has the molecular formula C35H32N4O4 and a molecular weight of 572.67 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.

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
PubChem CID142591415
Molecular FormulaC35H32N4O4
Molecular Weight572.67 g/mol
Exact Mass572.24
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
SMILESCc1c2c(nn1C)COCc1ncccc1Cn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3cccc-2c31
InChIInChI=1S/C35H32N4O4/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/h3-7,9-14,16-17H,8,15,18-21H2,1-2H3,(H,40,41)
InChIKeyPURYZUVPWLOMBN-UHFFFAOYSA-N
XLogP6.69
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 56.69
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'}

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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?
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 (CID 142591415) 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.
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?
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 is 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?
The InChIKey is PURYZUVPWLOMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O4/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/h3-7,9-14,16-17H,8,15,18-21H2,1-2H3,(H,40,41).
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?
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 has a molecular weight of 572.67 g/mol, XLogP of 6.69, 6 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 is sourced from PubChem (CID 142591415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).