5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide

C26H28N4O — CID 147323094

IUPAC5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C#N)cc3)cc2N2CC2=C(N)C1
InChIInChI=1S/C26H28N4O/c1-3-11-29(12-4-2)26(31)22-13-21-10-9-20(19-7-5-18(16-27)6-8-19)15-24(21)30-17-25(30)23(28)14-22/h5-10,13,15H,3-4,11-12,14,17,28H2,1-2H3
InChIKeyDAEMHEDRYWZFDR-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.65
Rot. Bonds6

About 5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide

5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide (PubChem CID 147323094) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide.

Molecular Properties

Compound Name5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide
PubChem CID147323094
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C#N)cc3)cc2N2CC2=C(N)C1
InChIInChI=1S/C26H28N4O/c1-3-11-29(12-4-2)26(31)22-13-21-10-9-20(19-7-5-18(16-27)6-8-19)15-24(21)30-17-25(30)23(28)14-22/h5-10,13,15H,3-4,11-12,14,17,28H2,1-2H3
InChIKeyDAEMHEDRYWZFDR-UHFFFAOYSA-N
XLogP4.65
TPSA73.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide with MolForge

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Related Compounds

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2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126712959
3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid
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2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126696191
4-cyano-N-(2-hydroxyethyl)-N-propylbenzamide
CID 60655710
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CID 138463984
2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 51033411
2-amino-8-N-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112
2-amino-8-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138463931
2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide
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2-amino-8-[4-(3-hydroxy-4-phenylpyrrolidine-1-carbonyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 146531171

Frequently Asked Questions

What is the IUPAC name of 5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide?
The IUPAC name of 5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide (CID 147323094) is 5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide.
What is the SMILES notation for 5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide?
The canonical SMILES for 5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C#N)cc3)cc2N2CC2=C(N)C1.
What is the InChIKey of 5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide?
The InChIKey is DAEMHEDRYWZFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-3-11-29(12-4-2)26(31)22-13-21-10-9-20(19-7-5-18(16-27)6-8-19)15-24(21)30-17-25(30)23(28)14-22/h5-10,13,15H,3-4,11-12,14,17,28H2,1-2H3.
What are the key properties of 5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide?
5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-12-(4-cyanophenyl)-N,N-dipropyl-2-azatricyclo[7.4.0.02,4]trideca-1(9),4,7,10,12-pentaene-7-carboxamide is sourced from PubChem (CID 147323094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).