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

C38H33F3N6O3 — CID 46190726

IUPAC1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESO=C(CN1CCOCC1)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C38H33F3N6O3/c39-38(40,41)31-21-29(7-9-34(31)45-11-13-46(14-12-45)36(49)24-44-15-17-50-18-16-44)47-35(48)10-6-27-22-43-33-8-5-25(20-30(33)37(27)47)28-19-26-3-1-2-4-32(26)42-23-28/h1-10,19-23H,11-18,24H2
InChIKeyIAKROGMGSQIRTK-UHFFFAOYSA-N
MW678.72 g/mol
LogP5.75
Rot. Bonds5

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

1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 46190726) has the molecular formula C38H33F3N6O3 and a molecular weight of 678.72 g/mol. Its IUPAC name is 1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
PubChem CID46190726
Molecular FormulaC38H33F3N6O3
Molecular Weight678.72 g/mol
Exact Mass678.26
IUPAC Name1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESO=C(CN1CCOCC1)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C38H33F3N6O3/c39-38(40,41)31-21-29(7-9-34(31)45-11-13-46(14-12-45)36(49)24-44-15-17-50-18-16-44)47-35(48)10-6-27-22-43-33-8-5-25(20-30(33)37(27)47)28-19-26-3-1-2-4-32(26)42-23-28/h1-10,19-23H,11-18,24H2
InChIKeyIAKROGMGSQIRTK-UHFFFAOYSA-N
XLogP5.75
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.72
LogP ≤ 55.75
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-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 46190726) is 1-[4-[4-(2-morpholin-4-ylacetyl)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-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is O=C(CN1CCOCC1)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The InChIKey is IAKROGMGSQIRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F3N6O3/c39-38(40,41)31-21-29(7-9-34(31)45-11-13-46(14-12-45)36(49)24-44-15-17-50-18-16-44)47-35(48)10-6-27-22-43-33-8-5-25(20-30(33)37(27)47)28-19-26-3-1-2-4-32(26)42-23-28/h1-10,19-23H,11-18,24H2.
What are the key properties of 1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
1-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 678.72 g/mol, XLogP of 5.75, 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-morpholin-4-ylacetyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 46190726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).