N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide

C24H23N5O — CID 121265595

IUPACN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)CCc5ccccc5)cc4)c12)CCC3
InChIInChI=1S/C24H23N5O/c25-24-23-22(26-15-27-24)19-7-4-8-20(19)29(23)18-12-10-17(11-13-18)28-21(30)14-9-16-5-2-1-3-6-16/h1-3,5-6,10-13,15H,4,7-9,14H2,(H,28,30)(H2,25,26,27)
InChIKeyMUNANUXXRAMHAH-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.06
Rot. Bonds5

About N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide

N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide (PubChem CID 121265595) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide
PubChem CID121265595
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC NameN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)CCc5ccccc5)cc4)c12)CCC3
InChIInChI=1S/C24H23N5O/c25-24-23-22(26-15-27-24)19-7-4-8-20(19)29(23)18-12-10-17(11-13-18)28-21(30)14-9-16-5-2-1-3-6-16/h1-3,5-6,10-13,15H,4,7-9,14H2,(H,28,30)(H2,25,26,27)
InChIKeyMUNANUXXRAMHAH-UHFFFAOYSA-N
XLogP4.06
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide with MolForge

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Related Compounds

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(S)-1-ethyl-3-(1-(2-(1-phenylethylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-5-yl)imidazolidin-2-one
CID 18342784
Cyclopentanecarboxylic acid{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444867
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CID 949472
3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 20867290
3-(3-benzyl-3H-imidazo[4,5-b]pyridin-2-yl)-N-butylpropanamide
CID 20867282
N6-[(4-Amino)-phenyl]-9-benzyl-2-phenyladenine
CID 25104892
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CID 71457188
N-(1-tert-butylbenzimidazol-5-yl)benzamide
CID 711834
N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)butanamide
CID 20868679
N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-phenylacetamide
CID 700080
UR-12670
CID 9867789

Frequently Asked Questions

What is the IUPAC name of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide (CID 121265595) is N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide is Nc1ncnc2c3c(n(-c4ccc(NC(=O)CCc5ccccc5)cc4)c12)CCC3.
What is the InChIKey of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide?
The InChIKey is MUNANUXXRAMHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c25-24-23-22(26-15-27-24)19-7-4-8-20(19)29(23)18-12-10-17(11-13-18)28-21(30)14-9-16-5-2-1-3-6-16/h1-3,5-6,10-13,15H,4,7-9,14H2,(H,28,30)(H2,25,26,27).
What are the key properties of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide?
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide has a molecular weight of 397.48 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 121265595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).