N-(3-cyanophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide

C21H18N4O2 — CID 75270219

IUPACN-(3-cyanophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
SMILESN#Cc1cccc(NC(=O)CN2CCC3=Nc4ccccc4C(=O)C3C2)c1
InChIInChI=1S/C21H18N4O2/c22-11-14-4-3-5-15(10-14)23-20(26)13-25-9-8-19-17(12-25)21(27)16-6-1-2-7-18(16)24-19/h1-7,10,17H,8-9,12-13H2,(H,23,26)
InChIKeyUEWILOLFXVYCKG-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.79
Rot. Bonds3

About N-(3-cyanophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide

N-(3-cyanophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide (PubChem CID 75270219) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
PubChem CID75270219
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC NameN-(3-cyanophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
SMILESN#Cc1cccc(NC(=O)CN2CCC3=Nc4ccccc4C(=O)C3C2)c1
InChIInChI=1S/C21H18N4O2/c22-11-14-4-3-5-15(10-14)23-20(26)13-25-9-8-19-17(12-25)21(27)16-6-1-2-7-18(16)24-19/h1-7,10,17H,8-9,12-13H2,(H,23,26)
InChIKeyUEWILOLFXVYCKG-UHFFFAOYSA-N
XLogP2.79
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
CID 167998258
N-(3-chloro-2-methylphenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
CID 75270209
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940583
N-(3-cyanophenyl)-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 107226088
N-(3-cyanophenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 63164005
N-(3-cyanophenyl)-2-(3-ethylpyrrolidin-1-yl)acetamide
CID 115688555
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(3-cyanophenyl)acetamide
CID 62062180
N-(1,3-benzodioxol-5-yl)-2-(8-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
CID 75271605
2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618327
methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742254
1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 43176765
ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532743

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide (CID 75270219) is N-(3-cyanophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide is N#Cc1cccc(NC(=O)CN2CCC3=Nc4ccccc4C(=O)C3C2)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide?
The InChIKey is UEWILOLFXVYCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c22-11-14-4-3-5-15(10-14)23-20(26)13-25-9-8-19-17(12-25)21(27)16-6-1-2-7-18(16)24-19/h1-7,10,17H,8-9,12-13H2,(H,23,26).
What are the key properties of N-(3-cyanophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide?
N-(3-cyanophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide has a molecular weight of 358.40 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide is sourced from PubChem (CID 75270219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).