[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

C28H30N4O2 — CID 4885723

IUPAC[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
SMILESCCCC(=O)Oc1cn(-c2ccc(C(C)C)cc2)c2nc(CCC)n3c4ccccc4nc3c12
InChIInChI=1S/C28H30N4O2/c1-5-9-24-30-27-26(28-29-21-11-7-8-12-22(21)32(24)28)23(34-25(33)10-6-2)17-31(27)20-15-13-19(14-16-20)18(3)4/h7-8,11-18H,5-6,9-10H2,1-4H3
InChIKeyJEKTUQWUINJFJC-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.61
Rot. Bonds7

About [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

[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 (PubChem CID 4885723) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID4885723
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name[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
SMILESCCCC(=O)Oc1cn(-c2ccc(C(C)C)cc2)c2nc(CCC)n3c4ccccc4nc3c12
InChIInChI=1S/C28H30N4O2/c1-5-9-24-30-27-26(28-29-21-11-7-8-12-22(21)32(24)28)23(34-25(33)10-6-2)17-31(27)20-15-13-19(14-16-20)18(3)4/h7-8,11-18H,5-6,9-10H2,1-4H3
InChIKeyJEKTUQWUINJFJC-UHFFFAOYSA-N
XLogP6.61
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

[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
[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-[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
[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
[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-(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-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
4-propan-2-yloxy-1-propyl-[1,2,4]triazolo[4,3-a]quinoxaline
CID 100969706
(R)-(4-propan-2-ylphenyl)-(1-propylbenzimidazol-2-yl)methanol
CID 738052

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCC(=O)Oc1cn(-c2ccc(C(C)C)cc2)c2nc(CCC)n3c4ccccc4nc3c12.
What is the InChIKey of [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?
The InChIKey is JEKTUQWUINJFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-5-9-24-30-27-26(28-29-21-11-7-8-12-22(21)32(24)28)23(34-25(33)10-6-2)17-31(27)20-15-13-19(14-16-20)18(3)4/h7-8,11-18H,5-6,9-10H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 454.57 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 4885723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).