ethanethiol;3-methyl-14-(3-naphthalen-1-yloxypropyl)-8-(4-piperazin-1-ylphenyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid

C42H48N6O3S — CID 145403035

IUPACethanethiol;3-methyl-14-(3-naphthalen-1-yloxypropyl)-8-(4-piperazin-1-ylphenyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid
SMILESCCS.Cc1[nH]nc2c1-c1cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)CCCN(c1ccc(N3CCNCC3)cc1)C2
InChIInChI=1S/C40H42N6O3.C2H6S/c1-27-37-34-12-5-11-32-33(13-6-25-49-36-14-4-9-28-8-2-3-10-31(28)36)39(40(47)48)46(38(32)34)22-7-21-45(26-35(37)43-42-27)30-17-15-29(16-18-30)44-23-19-41-20-24-44;1-2-3/h2-5,8-12,14-18,41H,6-7,13,19-26H2,1H3,(H,42,43)(H,47,48);3H,2H2,1H3
InChIKeyNRIIHHOMEUPVNV-UHFFFAOYSA-N
MW716.95 g/mol
LogP7.96
Rot. Bonds8

About ethanethiol;3-methyl-14-(3-naphthalen-1-yloxypropyl)-8-(4-piperazin-1-ylphenyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid

ethanethiol;3-methyl-14-(3-naphthalen-1-yloxypropyl)-8-(4-piperazin-1-ylphenyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid (PubChem CID 145403035) has the molecular formula C42H48N6O3S and a molecular weight of 716.95 g/mol. Its IUPAC name is ethanethiol;3-methyl-14-(3-naphthalen-1-yloxypropyl)-8-(4-piperazin-1-ylphenyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid.

Molecular Properties

Compound Nameethanethiol;3-methyl-14-(3-naphthalen-1-yloxypropyl)-8-(4-piperazin-1-ylphenyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid
PubChem CID145403035
Molecular FormulaC42H48N6O3S
Molecular Weight716.95 g/mol
Exact Mass716.35
IUPAC Nameethanethiol;3-methyl-14-(3-naphthalen-1-yloxypropyl)-8-(4-piperazin-1-ylphenyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid
SMILESCCS.Cc1[nH]nc2c1-c1cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)CCCN(c1ccc(N3CCNCC3)cc1)C2
InChIInChI=1S/C40H42N6O3.C2H6S/c1-27-37-34-12-5-11-32-33(13-6-25-49-36-14-4-9-28-8-2-3-10-31(28)36)39(40(47)48)46(38(32)34)22-7-21-45(26-35(37)43-42-27)30-17-15-29(16-18-30)44-23-19-41-20-24-44;1-2-3/h2-5,8-12,14-18,41H,6-7,13,19-26H2,1H3,(H,42,43)(H,47,48);3H,2H2,1H3
InChIKeyNRIIHHOMEUPVNV-UHFFFAOYSA-N
XLogP7.96
TPSA98.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.95
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethanethiol;3-methyl-14-(3-naphthalen-1-yloxypropyl)-8-(4-piperazin-1-ylphenyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethanethiol;3-methyl-14-(3-naphthalen-1-yloxypropyl)-8-(4-piperazin-1-ylphenyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid?
The IUPAC name of ethanethiol;3-methyl-14-(3-naphthalen-1-yloxypropyl)-8-(4-piperazin-1-ylphenyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid (CID 145403035) is ethanethiol;3-methyl-14-(3-naphthalen-1-yloxypropyl)-8-(4-piperazin-1-ylphenyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid.
What is the SMILES notation for ethanethiol;3-methyl-14-(3-naphthalen-1-yloxypropyl)-8-(4-piperazin-1-ylphenyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid?
The canonical SMILES for ethanethiol;3-methyl-14-(3-naphthalen-1-yloxypropyl)-8-(4-piperazin-1-ylphenyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid is CCS.Cc1[nH]nc2c1-c1cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)CCCN(c1ccc(N3CCNCC3)cc1)C2.
What is the InChIKey of ethanethiol;3-methyl-14-(3-naphthalen-1-yloxypropyl)-8-(4-piperazin-1-ylphenyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid?
The InChIKey is NRIIHHOMEUPVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N6O3.C2H6S/c1-27-37-34-12-5-11-32-33(13-6-25-49-36-14-4-9-28-8-2-3-10-31(28)36)39(40(47)48)46(38(32)34)22-7-21-45(26-35(37)43-42-27)30-17-15-29(16-18-30)44-23-19-41-20-24-44;1-2-3/h2-5,8-12,14-18,41H,6-7,13,19-26H2,1H3,(H,42,43)(H,47,48);3H,2H2,1H3.
What are the key properties of ethanethiol;3-methyl-14-(3-naphthalen-1-yloxypropyl)-8-(4-piperazin-1-ylphenyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid?
ethanethiol;3-methyl-14-(3-naphthalen-1-yloxypropyl)-8-(4-piperazin-1-ylphenyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid has a molecular weight of 716.95 g/mol, XLogP of 7.96, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethiol;3-methyl-14-(3-naphthalen-1-yloxypropyl)-8-(4-piperazin-1-ylphenyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid is sourced from PubChem (CID 145403035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).