9-(1H-isoindol-5-yl)-1-[4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C33H28F3N5O — CID 161454999

IUPAC9-(1H-isoindol-5-yl)-1-[4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCN1CCC(Nc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc7c(c6)C=NC7)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H28F3N5O/c1-40-12-10-25(11-13-40)39-30-8-6-26(16-28(30)33(34,35)36)41-31(42)9-5-23-19-38-29-7-4-21(15-27(29)32(23)41)20-2-3-22-17-37-18-24(22)14-20/h2-9,14-16,18-19,25,39H,10-13,17H2,1H3
InChIKeyZGJLHRZJZBLLKC-UHFFFAOYSA-N
MW567.62 g/mol
LogP6.66
Rot. Bonds4

About 9-(1H-isoindol-5-yl)-1-[4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-(1H-isoindol-5-yl)-1-[4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 161454999) has the molecular formula C33H28F3N5O and a molecular weight of 567.62 g/mol. Its IUPAC name is 9-(1H-isoindol-5-yl)-1-[4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(1H-isoindol-5-yl)-1-[4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID161454999
Molecular FormulaC33H28F3N5O
Molecular Weight567.62 g/mol
Exact Mass567.22
IUPAC Name9-(1H-isoindol-5-yl)-1-[4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCN1CCC(Nc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc7c(c6)C=NC7)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C33H28F3N5O/c1-40-12-10-25(11-13-40)39-30-8-6-26(16-28(30)33(34,35)36)41-31(42)9-5-23-19-38-29-7-4-21(15-27(29)32(23)41)20-2-3-22-17-37-18-24(22)14-20/h2-9,14-16,18-19,25,39H,10-13,17H2,1H3
InChIKeyZGJLHRZJZBLLKC-UHFFFAOYSA-N
XLogP6.66
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 58525213
9-(2-oxo-1,3-dihydroinden-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 164965689
9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 51358113
9-chloro-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 158122612
2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 118077901
9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 123619906
1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
CID 58525011
9-(2-aminopyrimidin-5-yl)-1-(3,4-dimethylphenyl)benzo[h][1,6]naphthyridin-2-one
CID 58524950
N-(2-aminoethyl)-4-[4-(2-oxo-9-thiophen-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 58525163
3-hydroxy-3-[6-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2,3-dihydroindol-1-yl]propanethial
CID 146249423
9-(3-methyl-3a,7a-dihydro-1H-isoindol-5-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 58525099
9-(3,4-didehydroisoquinolin-7-yl)-1-[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]benzo[h][1,6]naphthyridin-2-one
CID 167027095

Frequently Asked Questions

What is the IUPAC name of 9-(1H-isoindol-5-yl)-1-[4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(1H-isoindol-5-yl)-1-[4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 161454999) is 9-(1H-isoindol-5-yl)-1-[4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(1H-isoindol-5-yl)-1-[4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(1H-isoindol-5-yl)-1-[4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is CN1CCC(Nc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc7c(c6)C=NC7)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of 9-(1H-isoindol-5-yl)-1-[4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is ZGJLHRZJZBLLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O/c1-40-12-10-25(11-13-40)39-30-8-6-26(16-28(30)33(34,35)36)41-31(42)9-5-23-19-38-29-7-4-21(15-27(29)32(23)41)20-2-3-22-17-37-18-24(22)14-20/h2-9,14-16,18-19,25,39H,10-13,17H2,1H3.
What are the key properties of 9-(1H-isoindol-5-yl)-1-[4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(1H-isoindol-5-yl)-1-[4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 567.62 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1H-isoindol-5-yl)-1-[4-[(1-methylpiperidin-4-yl)amino]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 161454999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).