1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

C40H36F3N7O3 — CID 58525034

IUPAC1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESCC(=O)N1CCN(CC(=O)N2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C40H36F3N7O3/c1-26(51)47-14-12-46(13-15-47)25-38(53)49-18-16-48(17-19-49)36-10-8-31(22-33(36)40(41,42)43)50-37(52)11-7-29-23-45-35-9-6-27(21-32(35)39(29)50)30-20-28-4-2-3-5-34(28)44-24-30/h2-11,20-24H,12-19,25H2,1H3
InChIKeyBZNNQCQDQNSTGM-UHFFFAOYSA-N
MW719.77 g/mol
LogP5.59
Rot. Bonds5

About 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 58525034) has the molecular formula C40H36F3N7O3 and a molecular weight of 719.77 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
PubChem CID58525034
Molecular FormulaC40H36F3N7O3
Molecular Weight719.77 g/mol
Exact Mass719.28
IUPAC Name1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESCC(=O)N1CCN(CC(=O)N2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C40H36F3N7O3/c1-26(51)47-14-12-46(13-15-47)25-38(53)49-18-16-48(17-19-49)36-10-8-31(22-33(36)40(41,42)43)50-37(52)11-7-29-23-45-35-9-6-27(21-32(35)39(29)50)30-20-28-4-2-3-5-34(28)44-24-30/h2-11,20-24H,12-19,25H2,1H3
InChIKeyBZNNQCQDQNSTGM-UHFFFAOYSA-N
XLogP5.59
TPSA94.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.77
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 58525034) is 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is CC(=O)N1CCN(CC(=O)N2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The InChIKey is BZNNQCQDQNSTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F3N7O3/c1-26(51)47-14-12-46(13-15-47)25-38(53)49-18-16-48(17-19-49)36-10-8-31(22-33(36)40(41,42)43)50-37(52)11-7-29-23-45-35-9-6-27(21-32(35)39(29)50)30-20-28-4-2-3-5-34(28)44-24-30/h2-11,20-24H,12-19,25H2,1H3.
What are the key properties of 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 719.77 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(4-acetylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).