3,5-dimethyl-14-(3-naphthalen-1-yloxypropyl)-4,5,7,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid

C31H32N4O3 — CID 137251886

IUPAC3,5-dimethyl-14-(3-naphthalen-1-yloxypropyl)-4,5,7,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid
SMILESCc1nn(C)c2c1-c1cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)CCCCN2
InChIInChI=1S/C31H32N4O3/c1-20-27-25-14-8-13-23-24(15-9-19-38-26-16-7-11-21-10-3-4-12-22(21)26)29(31(36)37)35(28(23)25)18-6-5-17-32-30(27)34(2)33-20/h3-4,7-8,10-14,16,32H,5-6,9,15,17-19H2,1-2H3,(H,36,37)
InChIKeyOAEVSBBSVICKIC-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.42
Rot. Bonds6

About 3,5-dimethyl-14-(3-naphthalen-1-yloxypropyl)-4,5,7,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid

3,5-dimethyl-14-(3-naphthalen-1-yloxypropyl)-4,5,7,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid (PubChem CID 137251886) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 3,5-dimethyl-14-(3-naphthalen-1-yloxypropyl)-4,5,7,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-14-(3-naphthalen-1-yloxypropyl)-4,5,7,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid
PubChem CID137251886
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name3,5-dimethyl-14-(3-naphthalen-1-yloxypropyl)-4,5,7,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid
SMILESCc1nn(C)c2c1-c1cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)CCCCN2
InChIInChI=1S/C31H32N4O3/c1-20-27-25-14-8-13-23-24(15-9-19-38-26-16-7-11-21-10-3-4-12-22(21)26)29(31(36)37)35(28(23)25)18-6-5-17-32-30(27)34(2)33-20/h3-4,7-8,10-14,16,32H,5-6,9,15,17-19H2,1-2H3,(H,36,37)
InChIKeyOAEVSBBSVICKIC-UHFFFAOYSA-N
XLogP6.42
TPSA81.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3,5-dimethyl-14-(3-naphthalen-1-yloxypropyl)-4,5,7,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid?
The IUPAC name of 3,5-dimethyl-14-(3-naphthalen-1-yloxypropyl)-4,5,7,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid (CID 137251886) is 3,5-dimethyl-14-(3-naphthalen-1-yloxypropyl)-4,5,7,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-14-(3-naphthalen-1-yloxypropyl)-4,5,7,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-14-(3-naphthalen-1-yloxypropyl)-4,5,7,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid is Cc1nn(C)c2c1-c1cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)CCCCN2.
What is the InChIKey of 3,5-dimethyl-14-(3-naphthalen-1-yloxypropyl)-4,5,7,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid?
The InChIKey is OAEVSBBSVICKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-20-27-25-14-8-13-23-24(15-9-19-38-26-16-7-11-21-10-3-4-12-22(21)26)29(31(36)37)35(28(23)25)18-6-5-17-32-30(27)34(2)33-20/h3-4,7-8,10-14,16,32H,5-6,9,15,17-19H2,1-2H3,(H,36,37).
What are the key properties of 3,5-dimethyl-14-(3-naphthalen-1-yloxypropyl)-4,5,7,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid?
3,5-dimethyl-14-(3-naphthalen-1-yloxypropyl)-4,5,7,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid has a molecular weight of 508.62 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-14-(3-naphthalen-1-yloxypropyl)-4,5,7,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid is sourced from PubChem (CID 137251886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).