[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

C26H25ClN4O2 — CID 4859708

IUPAC[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
SMILESCCCC(=O)Oc1cn(-c2ccc(C)c(Cl)c2)c2nc(CCC)n3c4ccccc4nc3c12
InChIInChI=1S/C26H25ClN4O2/c1-4-8-22-29-25-24(26-28-19-10-6-7-11-20(19)31(22)26)21(33-23(32)9-5-2)15-30(25)17-13-12-16(3)18(27)14-17/h6-7,10-15H,4-5,8-9H2,1-3H3
InChIKeyMFEDRIOCKXLDGF-UHFFFAOYSA-N
MW460.97 g/mol
LogP6.45
Rot. Bonds6

About [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

[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 (PubChem CID 4859708) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID4859708
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC Name[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
SMILESCCCC(=O)Oc1cn(-c2ccc(C)c(Cl)c2)c2nc(CCC)n3c4ccccc4nc3c12
InChIInChI=1S/C26H25ClN4O2/c1-4-8-22-29-25-24(26-28-19-10-6-7-11-20(19)31(22)26)21(33-23(32)9-5-2)15-30(25)17-13-12-16(3)18(27)14-17/h6-7,10-15H,4-5,8-9H2,1-3H3
InChIKeyMFEDRIOCKXLDGF-UHFFFAOYSA-N
XLogP6.45
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

[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-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
[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-(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-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
[5-[2-(3,4-dimethoxyphenyl)ethyl]-8-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 3828976
[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
[8-ethyl-5-[2-(4-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 4596863
[5-cyclohexyl-8-(2-methylpropyl)-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] 3-methylbutanoate
CID 4890551
3-(3-chloro-4-methylphenyl)-5-fluoro-2-propylquinazolin-4-one
CID 144835112
nonyl 2-amino-1-(3-chloro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3737777

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCC(=O)Oc1cn(-c2ccc(C)c(Cl)c2)c2nc(CCC)n3c4ccccc4nc3c12.
What is the InChIKey of [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?
The InChIKey is MFEDRIOCKXLDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c1-4-8-22-29-25-24(26-28-19-10-6-7-11-20(19)31(22)26)21(33-23(32)9-5-2)15-30(25)17-13-12-16(3)18(27)14-17/h6-7,10-15H,4-5,8-9H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 460.97 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 4859708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).