9-[4-(hydroxymethyl)phenyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C30H25F3N4O2 — CID 138486203

IUPAC9-[4-(hydroxymethyl)phenyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4ccc(CO)cc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C30H25F3N4O2/c31-30(32,33)25-16-23(7-9-27(25)36-13-11-34-12-14-36)37-28(39)10-6-22-17-35-26-8-5-21(15-24(26)29(22)37)20-3-1-19(18-38)2-4-20/h1-10,15-17,34,38H,11-14,18H2
InChIKeyGDLYQOBJEHTHRW-UHFFFAOYSA-N
MW530.55 g/mol
LogP5.13
Rot. Bonds4

About 9-[4-(hydroxymethyl)phenyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-[4-(hydroxymethyl)phenyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 138486203) has the molecular formula C30H25F3N4O2 and a molecular weight of 530.55 g/mol. Its IUPAC name is 9-[4-(hydroxymethyl)phenyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-[4-(hydroxymethyl)phenyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID138486203
Molecular FormulaC30H25F3N4O2
Molecular Weight530.55 g/mol
Exact Mass530.19
IUPAC Name9-[4-(hydroxymethyl)phenyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4ccc(CO)cc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C30H25F3N4O2/c31-30(32,33)25-16-23(7-9-27(25)36-13-11-34-12-14-36)37-28(39)10-6-22-17-35-26-8-5-21(15-24(26)29(22)37)20-3-1-19(18-38)2-4-20/h1-10,15-17,34,38H,11-14,18H2
InChIKeyGDLYQOBJEHTHRW-UHFFFAOYSA-N
XLogP5.13
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-[4-[2-oxo-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]phenyl]methanesulfonamide
CID 46191758
1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780179
9-(4-methoxyphenyl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780380
9-(isoquinolin-4-yl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780383
4-[4-(2-Oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid
CID 56659569
1-[4-[4-(Hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 56663020
9-(naphthalen-2-yl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780592
3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide
CID 123131670
3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(4-propan-2-ylphenyl)benzamide
CID 123131671
[4-Hydroxy-4-(3-methylphenyl)piperidin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
CID 13544848
4-(4-(4-(4-Methylpiperazin-1-yl)phenylamino)quinolin-6-yl)benzoic acid
CID 49862123
[2,8-Bis(trifluoromethyl)-4-quinolyl]-[2-(4-pyridylmethylamino)ethylamino]methanol
CID 71592375

Frequently Asked Questions

What is the IUPAC name of 9-[4-(hydroxymethyl)phenyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-[4-(hydroxymethyl)phenyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 138486203) is 9-[4-(hydroxymethyl)phenyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-[4-(hydroxymethyl)phenyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-[4-(hydroxymethyl)phenyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(-c4ccc(CO)cc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 9-[4-(hydroxymethyl)phenyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is GDLYQOBJEHTHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O2/c31-30(32,33)25-16-23(7-9-27(25)36-13-11-34-12-14-36)37-28(39)10-6-22-17-35-26-8-5-21(15-24(26)29(22)37)20-3-1-19(18-38)2-4-20/h1-10,15-17,34,38H,11-14,18H2.
What are the key properties of 9-[4-(hydroxymethyl)phenyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-[4-(hydroxymethyl)phenyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 530.55 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(hydroxymethyl)phenyl]-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 138486203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).