N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C35H29F3N6O3 — CID 58525027

IUPACN-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(NCCO)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H29F3N6O3/c36-35(37,38)28-19-26(7-9-31(28)42-12-14-43(15-13-42)34(47)39-11-16-45)44-32(46)10-6-24-20-41-30-8-5-22(18-27(30)33(24)44)25-17-23-3-1-2-4-29(23)40-21-25/h1-10,17-21,45H,11-16H2,(H,39,47)
InChIKeyJICLVBBOGFQYIL-UHFFFAOYSA-N
MW638.65 g/mol
LogP5.60
Rot. Bonds5

About N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 58525027) has the molecular formula C35H29F3N6O3 and a molecular weight of 638.65 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID58525027
Molecular FormulaC35H29F3N6O3
Molecular Weight638.65 g/mol
Exact Mass638.23
IUPAC NameN-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(NCCO)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C35H29F3N6O3/c36-35(37,38)28-19-26(7-9-31(28)42-12-14-43(15-13-42)34(47)39-11-16-45)44-32(46)10-6-24-20-41-30-8-5-22(18-27(30)33(24)44)25-17-23-3-1-2-4-29(23)40-21-25/h1-10,17-21,45H,11-16H2,(H,39,47)
InChIKeyJICLVBBOGFQYIL-UHFFFAOYSA-N
XLogP5.60
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 58525027) is N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(NCCO)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is JICLVBBOGFQYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N6O3/c36-35(37,38)28-19-26(7-9-31(28)42-12-14-43(15-13-42)34(47)39-11-16-45)44-32(46)10-6-24-20-41-30-8-5-22(18-27(30)33(24)44)25-17-23-3-1-2-4-29(23)40-21-25/h1-10,17-21,45H,11-16H2,(H,39,47).
What are the key properties of N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 638.65 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58525027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).