N-(1,3-benzodioxol-5-yl)-2-(8-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide

C22H21N3O4 — CID 75271605

IUPACN-(1,3-benzodioxol-5-yl)-2-(8-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
SMILESCc1ccc2c(c1)C(=O)C1CN(CC(=O)Nc3ccc4c(c3)OCO4)CCC1=N2
InChIInChI=1S/C22H21N3O4/c1-13-2-4-17-15(8-13)22(27)16-10-25(7-6-18(16)24-17)11-21(26)23-14-3-5-19-20(9-14)29-12-28-19/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,23,26)
InChIKeyFRWYORSNHBTVAI-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.95
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-(8-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide

N-(1,3-benzodioxol-5-yl)-2-(8-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide (PubChem CID 75271605) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(8-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(8-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
PubChem CID75271605
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(8-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
SMILESCc1ccc2c(c1)C(=O)C1CN(CC(=O)Nc3ccc4c(c3)OCO4)CCC1=N2
InChIInChI=1S/C22H21N3O4/c1-13-2-4-17-15(8-13)22(27)16-10-25(7-6-18(16)24-17)11-21(26)23-14-3-5-19-20(9-14)29-12-28-19/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,23,26)
InChIKeyFRWYORSNHBTVAI-UHFFFAOYSA-N
XLogP2.95
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 11940591
N-(1,3-benzodioxol-5-yl)-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 62916161
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
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2594208
N-(1,3-benzodioxol-5-yl)-2-[4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4799354
N-(1,3-benzodioxol-5-yl)-2-[4-[(3,5-dimethylphenyl)carbamoylamino]piperidin-1-yl]acetamide
CID 3220948
2-(4-amino-3-methylpiperidin-1-yl)-N-(1,3-benzodioxol-5-yl)acetamide
CID 79874642
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
N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2127023
N-(1,3-benzodioxol-5-yl)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8995661
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(8-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide?
The IUPAC name of 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) is N-(1,3-benzodioxol-5-yl)-2-(8-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(8-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(8-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide is Cc1ccc2c(c1)C(=O)C1CN(CC(=O)Nc3ccc4c(c3)OCO4)CCC1=N2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(8-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide?
The InChIKey is FRWYORSNHBTVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-13-2-4-17-15(8-13)22(27)16-10-25(7-6-18(16)24-17)11-21(26)23-14-3-5-19-20(9-14)29-12-28-19/h2-5,8-9,16H,6-7,10-12H2,1H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(8-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(8-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide has a molecular weight of 391.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(8-methyl-10-oxo-1,3,4,10a-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide is sourced from PubChem (CID 75271605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).