N-[2-methyl-5-(2-oxo-9-pyrazol-1-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide

C25H21N5O2 — CID 126970680

IUPACN-[2-methyl-5-(2-oxo-9-pyrazol-1-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2C(=O)CCc3cnc4ccc(-n5cccn5)cc4c32)ccc1C
InChIInChI=1S/C25H21N5O2/c1-3-23(31)28-22-14-19(7-5-16(22)2)30-24(32)10-6-17-15-26-21-9-8-18(13-20(21)25(17)30)29-12-4-11-27-29/h3-5,7-9,11-15H,1,6,10H2,2H3,(H,28,31)
InChIKeyAANOKQLITQDWQD-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.46
Rot. Bonds4

About N-[2-methyl-5-(2-oxo-9-pyrazol-1-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide

N-[2-methyl-5-(2-oxo-9-pyrazol-1-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide (PubChem CID 126970680) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[2-methyl-5-(2-oxo-9-pyrazol-1-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-methyl-5-(2-oxo-9-pyrazol-1-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
PubChem CID126970680
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC NameN-[2-methyl-5-(2-oxo-9-pyrazol-1-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(N2C(=O)CCc3cnc4ccc(-n5cccn5)cc4c32)ccc1C
InChIInChI=1S/C25H21N5O2/c1-3-23(31)28-22-14-19(7-5-16(22)2)30-24(32)10-6-17-15-26-21-9-8-18(13-20(21)25(17)30)29-12-4-11-27-29/h3-5,7-9,11-15H,1,6,10H2,2H3,(H,28,31)
InChIKeyAANOKQLITQDWQD-UHFFFAOYSA-N
XLogP4.46
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(2-oxo-9-pyrazol-1-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-methyl-5-(2-oxo-9-pyrazol-1-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide (CID 126970680) is N-[2-methyl-5-(2-oxo-9-pyrazol-1-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-methyl-5-(2-oxo-9-pyrazol-1-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-methyl-5-(2-oxo-9-pyrazol-1-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2C(=O)CCc3cnc4ccc(-n5cccn5)cc4c32)ccc1C.
What is the InChIKey of N-[2-methyl-5-(2-oxo-9-pyrazol-1-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
The InChIKey is AANOKQLITQDWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-3-23(31)28-22-14-19(7-5-16(22)2)30-24(32)10-6-17-15-26-21-9-8-18(13-20(21)25(17)30)29-12-4-11-27-29/h3-5,7-9,11-15H,1,6,10H2,2H3,(H,28,31).
What are the key properties of N-[2-methyl-5-(2-oxo-9-pyrazol-1-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide?
N-[2-methyl-5-(2-oxo-9-pyrazol-1-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide has a molecular weight of 423.48 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(2-oxo-9-pyrazol-1-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 126970680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).