1-[4-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

C40H35F3N6O2 — CID 58525134

IUPAC1-[4-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESCN1CCN(CC(=O)N2CC=C(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C40H35F3N6O2/c1-46-16-18-47(19-17-46)25-38(51)48-14-12-26(13-15-48)32-9-8-31(22-34(32)40(41,42)43)49-37(50)11-7-29-23-45-36-10-6-27(21-33(36)39(29)49)30-20-28-4-2-3-5-35(28)44-24-30/h2-12,20-24H,13-19,25H2,1H3
InChIKeyLZXLAMPNZCESDN-UHFFFAOYSA-N
MW688.75 g/mol
LogP6.64
Rot. Bonds5

About 1-[4-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

1-[4-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 58525134) has the molecular formula C40H35F3N6O2 and a molecular weight of 688.75 g/mol. Its IUPAC name is 1-[4-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
PubChem CID58525134
Molecular FormulaC40H35F3N6O2
Molecular Weight688.75 g/mol
Exact Mass688.28
IUPAC Name1-[4-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESCN1CCN(CC(=O)N2CC=C(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C40H35F3N6O2/c1-46-16-18-47(19-17-46)25-38(51)48-14-12-26(13-15-48)32-9-8-31(22-34(32)40(41,42)43)49-37(50)11-7-29-23-45-36-10-6-27(21-33(36)39(29)49)30-20-28-4-2-3-5-35(28)44-24-30/h2-12,20-24H,13-19,25H2,1H3
InChIKeyLZXLAMPNZCESDN-UHFFFAOYSA-N
XLogP6.64
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.75
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 58525134) is 1-[4-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-[4-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is CN1CCN(CC(=O)N2CC=C(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The InChIKey is LZXLAMPNZCESDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F3N6O2/c1-46-16-18-47(19-17-46)25-38(51)48-14-12-26(13-15-48)32-9-8-31(22-34(32)40(41,42)43)49-37(50)11-7-29-23-45-36-10-6-27(21-33(36)39(29)49)30-20-28-4-2-3-5-35(28)44-24-30/h2-12,20-24H,13-19,25H2,1H3.
What are the key properties of 1-[4-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
1-[4-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 688.75 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).