[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

C29H32N4O2 — CID 4859430

IUPAC[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
SMILESCCCCC(=O)Oc1cn(Cc2ccc(C)cc2)c2nc(CCCC)n3c4ccccc4nc3c12
InChIInChI=1S/C29H32N4O2/c1-4-6-12-25-31-28-27(29-30-22-10-8-9-11-23(22)33(25)29)24(35-26(34)13-7-5-2)19-32(28)18-21-16-14-20(3)15-17-21/h8-11,14-17,19H,4-7,12-13,18H2,1-3H3
InChIKeyULFWFCYGLFHSRI-UHFFFAOYSA-N
MW468.60 g/mol
LogP6.63
Rot. Bonds9

About [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

[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 (PubChem CID 4859430) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID4859430
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name[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
SMILESCCCCC(=O)Oc1cn(Cc2ccc(C)cc2)c2nc(CCCC)n3c4ccccc4nc3c12
InChIInChI=1S/C29H32N4O2/c1-4-6-12-25-31-28-27(29-30-22-10-8-9-11-23(22)33(25)29)24(35-26(34)13-7-5-2)19-32(28)18-21-16-14-20(3)15-17-21/h8-11,14-17,19H,4-7,12-13,18H2,1-3H3
InChIKeyULFWFCYGLFHSRI-UHFFFAOYSA-N
XLogP6.63
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [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 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-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
[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-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-(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
[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
[5-(3-ethoxypropyl)-8-phenyl-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] benzoate
CID 3339432
1-[(4-methylphenyl)methyl]-2-propylbenzimidazole
CID 884778
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
ethyl 4-(1-propylbenzimidazol-2-yl)butanoate
CID 79754222
tert-butyl [2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenyl]phenyl] carbonate
CID 67756422
2-ethyl-N-[3-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]propyl]butanamide
CID 16980992

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCC(=O)Oc1cn(Cc2ccc(C)cc2)c2nc(CCCC)n3c4ccccc4nc3c12.
What is the InChIKey of [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?
The InChIKey is ULFWFCYGLFHSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-4-6-12-25-31-28-27(29-30-22-10-8-9-11-23(22)33(25)29)24(35-26(34)13-7-5-2)19-32(28)18-21-16-14-20(3)15-17-21/h8-11,14-17,19H,4-7,12-13,18H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 468.60 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 4859430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).