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

C40H34F3N5O2 — CID 58525181

IUPAC1-[4-[1-(1-methylpiperidine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESCN1CCC(C(=O)N2CC=C(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C40H34F3N5O2/c1-46-16-12-26(13-17-46)39(50)47-18-14-25(15-19-47)32-9-8-31(22-34(32)40(41,42)43)48-37(49)11-7-29-23-45-36-10-6-27(21-33(36)38(29)48)30-20-28-4-2-3-5-35(28)44-24-30/h2-11,14,20-24,26H,12-13,15-19H2,1H3
InChIKeyWBSQVCXCEFIUFT-UHFFFAOYSA-N
MW673.74 g/mol
LogP7.73
Rot. Bonds4

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

1-[4-[1-(1-methylpiperidine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 58525181) has the molecular formula C40H34F3N5O2 and a molecular weight of 673.74 g/mol. Its IUPAC name is 1-[4-[1-(1-methylpiperidine-4-carbonyl)-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-(1-methylpiperidine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
PubChem CID58525181
Molecular FormulaC40H34F3N5O2
Molecular Weight673.74 g/mol
Exact Mass673.27
IUPAC Name1-[4-[1-(1-methylpiperidine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESCN1CCC(C(=O)N2CC=C(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C40H34F3N5O2/c1-46-16-12-26(13-17-46)39(50)47-18-14-25(15-19-47)32-9-8-31(22-34(32)40(41,42)43)48-37(49)11-7-29-23-45-36-10-6-27(21-33(36)38(29)48)30-20-28-4-2-3-5-35(28)44-24-30/h2-11,14,20-24,26H,12-13,15-19H2,1H3
InChIKeyWBSQVCXCEFIUFT-UHFFFAOYSA-N
XLogP7.73
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.74
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-methylpiperidine-4-carbonyl)-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-(1-methylpiperidine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 58525181) is 1-[4-[1-(1-methylpiperidine-4-carbonyl)-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-(1-methylpiperidine-4-carbonyl)-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-(1-methylpiperidine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is CN1CCC(C(=O)N2CC=C(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-[1-(1-methylpiperidine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The InChIKey is WBSQVCXCEFIUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F3N5O2/c1-46-16-12-26(13-17-46)39(50)47-18-14-25(15-19-47)32-9-8-31(22-34(32)40(41,42)43)48-37(49)11-7-29-23-45-36-10-6-27(21-33(36)38(29)48)30-20-28-4-2-3-5-35(28)44-24-30/h2-11,14,20-24,26H,12-13,15-19H2,1H3.
What are the key properties of 1-[4-[1-(1-methylpiperidine-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
1-[4-[1-(1-methylpiperidine-4-carbonyl)-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 673.74 g/mol, XLogP of 7.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(1-methylpiperidine-4-carbonyl)-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 58525181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).