[5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate

C30H34N4O2 — CID 4893887

IUPAC[5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate
SMILESCCCCCC(=O)Oc1cn(-c2cccc(C)c2)c2nc(CCCCC)n3c4ccccc4nc3c12
InChIInChI=1S/C30H34N4O2/c1-4-6-8-17-26-32-29-28(30-31-23-15-10-11-16-24(23)34(26)30)25(36-27(35)18-9-7-5-2)20-33(29)22-14-12-13-21(3)19-22/h10-16,19-20H,4-9,17-18H2,1-3H3
InChIKeyFLMKZHCWGBLQBO-UHFFFAOYSA-N
MW482.63 g/mol
LogP7.35
Rot. Bonds10

About [5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate

[5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate (PubChem CID 4893887) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is [5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate.

Molecular Properties

Compound Name[5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate
PubChem CID4893887
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC Name[5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate
SMILESCCCCCC(=O)Oc1cn(-c2cccc(C)c2)c2nc(CCCCC)n3c4ccccc4nc3c12
InChIInChI=1S/C30H34N4O2/c1-4-6-8-17-26-32-29-28(30-31-23-15-10-11-16-24(23)34(26)30)25(36-27(35)18-9-7-5-2)20-33(29)22-14-12-13-21(3)19-22/h10-16,19-20H,4-9,17-18H2,1-3H3
InChIKeyFLMKZHCWGBLQBO-UHFFFAOYSA-N
XLogP7.35
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate with MolForge

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Related Compounds

[5-(3-ethoxypropyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate
CID 4888968
[5-(3-chloro-4-methylphenyl)-8-propyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] butanoate
CID 4859708
[8-butyl-5-[(4-methylphenyl)methyl]-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] pentanoate
CID 4859430
[5-(4-propan-2-ylphenyl)-8-propyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] butanoate
CID 4885723
[5-(3-ethylphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
CID 3939547
[5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
CID 4891347
[8-ethyl-5-[2-(2-fluorophenyl)ethyl]-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] propanoate
CID 4891476
13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione
CID 102494132
12-ethyl-9-(3-methylphenyl)-4,7,9,11,13,20-hexazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14,16,18-nonaene-5,6-dicarbonitrile
CID 23906047
(1-methylbenzimidazol-2-yl)sulfanyl hexanoate
CID 154591995
3-[1-(3-methylphenyl)benzimidazol-2-yl]propan-1-ol
CID 50950007
(2-nonanoyloxyphenyl) undecanoate
CID 90023956

Frequently Asked Questions

What is the IUPAC name of [5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate?
The IUPAC name of [5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate (CID 4893887) is [5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate.
What is the SMILES notation for [5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate?
The canonical SMILES for [5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate is CCCCCC(=O)Oc1cn(-c2cccc(C)c2)c2nc(CCCCC)n3c4ccccc4nc3c12.
What is the InChIKey of [5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate?
The InChIKey is FLMKZHCWGBLQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-4-6-8-17-26-32-29-28(30-31-23-15-10-11-16-24(23)34(26)30)25(36-27(35)18-9-7-5-2)20-33(29)22-14-12-13-21(3)19-22/h10-16,19-20H,4-9,17-18H2,1-3H3.
What are the key properties of [5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate?
[5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate has a molecular weight of 482.63 g/mol, XLogP of 7.35, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylphenyl)-8-pentyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] hexanoate is sourced from PubChem (CID 4893887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).