N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-yl-1,3,5-triazin-2-amine

C26H28N8O3 — CID 118351743

IUPACN-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-yl-1,3,5-triazin-2-amine
SMILESCOc1cc(N2CCC(N(C)C)CC2)c([N+](=O)[O-])cc1Nc1ncnc(-c2cnc3ccccc3c2)n1
InChIInChI=1S/C26H28N8O3/c1-32(2)19-8-10-33(11-9-19)22-14-24(37-3)21(13-23(22)34(35)36)30-26-29-16-28-25(31-26)18-12-17-6-4-5-7-20(17)27-15-18/h4-7,12-16,19H,8-11H2,1-3H3,(H,28,29,30,31)
InChIKeyCWABBTQKIRWMDX-UHFFFAOYSA-N
MW500.56 g/mol
LogP4.28
Rot. Bonds7

About N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-yl-1,3,5-triazin-2-amine

N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-yl-1,3,5-triazin-2-amine (PubChem CID 118351743) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-yl-1,3,5-triazin-2-amine
PubChem CID118351743
Molecular FormulaC26H28N8O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC NameN-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-yl-1,3,5-triazin-2-amine
SMILESCOc1cc(N2CCC(N(C)C)CC2)c([N+](=O)[O-])cc1Nc1ncnc(-c2cnc3ccccc3c2)n1
InChIInChI=1S/C26H28N8O3/c1-32(2)19-8-10-33(11-9-19)22-14-24(37-3)21(13-23(22)34(35)36)30-26-29-16-28-25(31-26)18-12-17-6-4-5-7-20(17)27-15-18/h4-7,12-16,19H,8-11H2,1-3H3,(H,28,29,30,31)
InChIKeyCWABBTQKIRWMDX-UHFFFAOYSA-N
XLogP4.28
TPSA122.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-yl-1,3,5-triazin-2-amine (CID 118351743) is N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-yl-1,3,5-triazin-2-amine is COc1cc(N2CCC(N(C)C)CC2)c([N+](=O)[O-])cc1Nc1ncnc(-c2cnc3ccccc3c2)n1.
What is the InChIKey of N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-yl-1,3,5-triazin-2-amine?
The InChIKey is CWABBTQKIRWMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3/c1-32(2)19-8-10-33(11-9-19)22-14-24(37-3)21(13-23(22)34(35)36)30-26-29-16-28-25(31-26)18-12-17-6-4-5-7-20(17)27-15-18/h4-7,12-16,19H,8-11H2,1-3H3,(H,28,29,30,31).
What are the key properties of N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-yl-1,3,5-triazin-2-amine?
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-yl-1,3,5-triazin-2-amine has a molecular weight of 500.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 118351743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).