butyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate

C21H21N5O3 — CID 66496430

IUPACbutyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate
SMILESCCCCOC(=O)c1ccc(-n2ccc3c(c(C)nc4nc(C)nn43)c2=O)cc1
InChIInChI=1S/C21H21N5O3/c1-4-5-12-29-20(28)15-6-8-16(9-7-15)25-11-10-17-18(19(25)27)13(2)22-21-23-14(3)24-26(17)21/h6-11H,4-5,12H2,1-3H3
InChIKeyRRVJOZRWSMWHSK-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.00
Rot. Bonds5

About butyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate

butyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate (PubChem CID 66496430) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is butyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate.

Molecular Properties

Compound Namebutyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate
PubChem CID66496430
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Namebutyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate
SMILESCCCCOC(=O)c1ccc(-n2ccc3c(c(C)nc4nc(C)nn43)c2=O)cc1
InChIInChI=1S/C21H21N5O3/c1-4-5-12-29-20(28)15-6-8-16(9-7-15)25-11-10-17-18(19(25)27)13(2)22-21-23-14(3)24-26(17)21/h6-11H,4-5,12H2,1-3H3
InChIKeyRRVJOZRWSMWHSK-UHFFFAOYSA-N
XLogP3.00
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

11-(4-ethoxyphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496415
butyl 4-[10-oxo-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate
CID 43864339
4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496447
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[13-(4-butoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate
CID 3119628
butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7040384
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate
CID 50879143
butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 26684097
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate?
The IUPAC name of butyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate (CID 66496430) is butyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate.
What is the SMILES notation for butyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate?
The canonical SMILES for butyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate is CCCCOC(=O)c1ccc(-n2ccc3c(c(C)nc4nc(C)nn43)c2=O)cc1.
What is the InChIKey of butyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate?
The InChIKey is RRVJOZRWSMWHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-4-5-12-29-20(28)15-6-8-16(9-7-15)25-11-10-17-18(19(25)27)13(2)22-21-23-14(3)24-26(17)21/h6-11H,4-5,12H2,1-3H3.
What are the key properties of butyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate?
butyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate has a molecular weight of 391.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4,8-dimethyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzoate is sourced from PubChem (CID 66496430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).