N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C29H31N7O — CID 20880267

IUPACN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1ccc(N2CCN(CCCNc3nc4ccccc4c4nc(-c5ccccc5)nn34)CC2)cc1
InChIInChI=1S/C29H31N7O/c1-37-24-14-12-23(13-15-24)35-20-18-34(19-21-35)17-7-16-30-29-31-26-11-6-5-10-25(26)28-32-27(33-36(28)29)22-8-3-2-4-9-22/h2-6,8-15H,7,16-21H2,1H3,(H,30,31)
InChIKeyVHCOGECRZJSTSY-UHFFFAOYSA-N
MW493.62 g/mol
LogP4.58
Rot. Bonds8

About N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 20880267) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID20880267
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1ccc(N2CCN(CCCNc3nc4ccccc4c4nc(-c5ccccc5)nn34)CC2)cc1
InChIInChI=1S/C29H31N7O/c1-37-24-14-12-23(13-15-24)35-20-18-34(19-21-35)17-7-16-30-29-31-26-11-6-5-10-25(26)28-32-27(33-36(28)29)22-8-3-2-4-9-22/h2-6,8-15H,7,16-21H2,1H3,(H,30,31)
InChIKeyVHCOGECRZJSTSY-UHFFFAOYSA-N
XLogP4.58
TPSA70.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 20880267) is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1ccc(N2CCN(CCCNc3nc4ccccc4c4nc(-c5ccccc5)nn34)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is VHCOGECRZJSTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-37-24-14-12-23(13-15-24)35-20-18-34(19-21-35)17-7-16-30-29-31-26-11-6-5-10-25(26)28-32-27(33-36(28)29)22-8-3-2-4-9-22/h2-6,8-15H,7,16-21H2,1H3,(H,30,31).
What are the key properties of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 493.62 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 20880267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).