N-(3-chloro-4-methoxyphenyl)-2-(7-chloro-6-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide

C22H21Cl2N3O3 — CID 75270240

IUPACN-(3-chloro-4-methoxyphenyl)-2-(7-chloro-6-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCC3=Nc4c(ccc(Cl)c4C)C(=O)C3C2)cc1Cl
InChIInChI=1S/C22H21Cl2N3O3/c1-12-16(23)5-4-14-21(12)26-18-7-8-27(10-15(18)22(14)29)11-20(28)25-13-3-6-19(30-2)17(24)9-13/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,25,28)
InChIKeyUXVVRHOQZIIOEE-UHFFFAOYSA-N
MW446.33 g/mol
LogP4.54
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-2-(7-chloro-6-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide

N-(3-chloro-4-methoxyphenyl)-2-(7-chloro-6-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide (PubChem CID 75270240) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-(7-chloro-6-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-(7-chloro-6-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
PubChem CID75270240
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-(7-chloro-6-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCC3=Nc4c(ccc(Cl)c4C)C(=O)C3C2)cc1Cl
InChIInChI=1S/C22H21Cl2N3O3/c1-12-16(23)5-4-14-21(12)26-18-7-8-27(10-15(18)22(14)29)11-20(28)25-13-3-6-19(30-2)17(24)9-13/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,25,28)
InChIKeyUXVVRHOQZIIOEE-UHFFFAOYSA-N
XLogP4.54
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-chloro-6-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)-N-(2,4-dimethylphenyl)acetamide
CID 75270244
N-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]acetamide
CID 78963334
N-(3-chloro-4-methoxyphenyl)-2-[4-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119923559
N-(4-chlorophenyl)-2-(10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
CID 167998258
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2545808
N-(3-chloro-4-methoxyphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62371221
N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 4571026
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 2655574
N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 80702831
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17476856
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-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 16599033

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(7-chloro-6-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(7-chloro-6-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide (CID 75270240) is N-(3-chloro-4-methoxyphenyl)-2-(7-chloro-6-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-(7-chloro-6-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-(7-chloro-6-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide is COc1ccc(NC(=O)CN2CCC3=Nc4c(ccc(Cl)c4C)C(=O)C3C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-(7-chloro-6-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide?
The InChIKey is UXVVRHOQZIIOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-12-16(23)5-4-14-21(12)26-18-7-8-27(10-15(18)22(14)29)11-20(28)25-13-3-6-19(30-2)17(24)9-13/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,25,28).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-(7-chloro-6-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide?
N-(3-chloro-4-methoxyphenyl)-2-(7-chloro-6-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide has a molecular weight of 446.33 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-(7-chloro-6-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide is sourced from PubChem (CID 75270240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).