1-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-5H-triazolo[4,5-c]quinolin-4-one

C30H31F3N8O2 — CID 172813000

IUPAC1-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-5H-triazolo[4,5-c]quinolin-4-one
SMILESCOc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCN(CCN(C)C)CC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C30H31F3N8O2/c1-38(2)10-11-39-12-14-40(15-13-39)25-8-6-21(17-23(25)30(31,32)33)41-28-22-16-19(20-5-9-26(43-3)34-18-20)4-7-24(22)35-29(42)27(28)36-37-41/h4-9,16-18H,10-15H2,1-3H3,(H,35,42)
InChIKeySLALSOADYNPPOD-UHFFFAOYSA-N
MW592.63 g/mol
LogP4.03
Rot. Bonds7

About 1-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-5H-triazolo[4,5-c]quinolin-4-one

1-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-5H-triazolo[4,5-c]quinolin-4-one (PubChem CID 172813000) has the molecular formula C30H31F3N8O2 and a molecular weight of 592.63 g/mol. Its IUPAC name is 1-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-5H-triazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name1-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-5H-triazolo[4,5-c]quinolin-4-one
PubChem CID172813000
Molecular FormulaC30H31F3N8O2
Molecular Weight592.63 g/mol
Exact Mass592.25
IUPAC Name1-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-5H-triazolo[4,5-c]quinolin-4-one
SMILESCOc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCN(CCN(C)C)CC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C30H31F3N8O2/c1-38(2)10-11-39-12-14-40(15-13-39)25-8-6-21(17-23(25)30(31,32)33)41-28-22-16-19(20-5-9-26(43-3)34-18-20)4-7-24(22)35-29(42)27(28)36-37-41/h4-9,16-18H,10-15H2,1-3H3,(H,35,42)
InChIKeySLALSOADYNPPOD-UHFFFAOYSA-N
XLogP4.03
TPSA95.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.63
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-5H-triazolo[4,5-c]quinolin-4-one?
The IUPAC name of 1-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-5H-triazolo[4,5-c]quinolin-4-one (CID 172813000) is 1-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-5H-triazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 1-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-5H-triazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 1-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-5H-triazolo[4,5-c]quinolin-4-one is COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCN(CCN(C)C)CC6)c(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 1-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-5H-triazolo[4,5-c]quinolin-4-one?
The InChIKey is SLALSOADYNPPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N8O2/c1-38(2)10-11-39-12-14-40(15-13-39)25-8-6-21(17-23(25)30(31,32)33)41-28-22-16-19(20-5-9-26(43-3)34-18-20)4-7-24(22)35-29(42)27(28)36-37-41/h4-9,16-18H,10-15H2,1-3H3,(H,35,42).
What are the key properties of 1-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-5H-triazolo[4,5-c]quinolin-4-one?
1-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-5H-triazolo[4,5-c]quinolin-4-one has a molecular weight of 592.63 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-5H-triazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 172813000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).