N-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide

C20H21N3O3 — CID 166422002

IUPACN-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)N2CCc3[nH]c(=O)ccc3C2)cc1
InChIInChI=1S/C20H21N3O3/c1-2-18(24)21-16-7-3-14(4-8-16)5-10-20(26)23-12-11-17-15(13-23)6-9-19(25)22-17/h2-4,6-9H,1,5,10-13H2,(H,21,24)(H,22,25)
InChIKeyVCFNGFHMZKIIBB-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.02
Rot. Bonds5

About N-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide

N-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide (PubChem CID 166422002) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide
PubChem CID166422002
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)N2CCc3[nH]c(=O)ccc3C2)cc1
InChIInChI=1S/C20H21N3O3/c1-2-18(24)21-16-7-3-14(4-8-16)5-10-20(26)23-12-11-17-15(13-23)6-9-19(25)22-17/h2-4,6-9H,1,5,10-13H2,(H,21,24)(H,22,25)
InChIKeyVCFNGFHMZKIIBB-UHFFFAOYSA-N
XLogP2.02
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 4342
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Cpi 1189
CID 151118
N,N'-((4-(dimethylamino)phenyl)methylene)bis(2-phenylacetamide)
CID 4296438
SK-7041
CID 6918714
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CID 943545
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CID 5896580
4-dimethylamino-N-(5-(2-mercaptoacetylamino)pentyl)benzamide
CID 11267278

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide (CID 166422002) is N-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CCC(=O)N2CCc3[nH]c(=O)ccc3C2)cc1.
What is the InChIKey of N-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide?
The InChIKey is VCFNGFHMZKIIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-2-18(24)21-16-7-3-14(4-8-16)5-10-20(26)23-12-11-17-15(13-23)6-9-19(25)22-17/h2-4,6-9H,1,5,10-13H2,(H,21,24)(H,22,25).
What are the key properties of N-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide?
N-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide has a molecular weight of 351.41 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166422002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).