5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one

C22H21N3O4 — CID 13369901

IUPAC5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one
SMILESO=C(c1cccc2[nH]c(=O)ccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H21N3O4/c26-21-7-5-16-17(2-1-3-18(16)23-21)22(27)25-10-8-24(9-11-25)13-15-4-6-19-20(12-15)29-14-28-19/h1-7,12H,8-11,13-14H2,(H,23,26)
InChIKeyPMIMROWBLLKHNG-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.21
Rot. Bonds3

About 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one

5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one (PubChem CID 13369901) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one
PubChem CID13369901
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one
SMILESO=C(c1cccc2[nH]c(=O)ccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H21N3O4/c26-21-7-5-16-17(2-1-3-18(16)23-21)22(27)25-10-8-24(9-11-25)13-15-4-6-19-20(12-15)29-14-28-19/h1-7,12H,8-11,13-14H2,(H,23,26)
InChIKeyPMIMROWBLLKHNG-UHFFFAOYSA-N
XLogP2.21
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 2474731
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-methyl-1H-quinolin-2-one
CID 45494575
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-1H-quinolin-2-one
CID 31280079
3-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1H-quinazoline-2,4-dione
CID 3241880
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
CID 30131757
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 2361184
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 36681795
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-8-methylchromen-2-one
CID 100794258
4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-1H-quinolin-2-one
CID 36856446
3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 113195201
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one (CID 13369901) is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one is O=C(c1cccc2[nH]c(=O)ccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one?
The InChIKey is PMIMROWBLLKHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-21-7-5-16-17(2-1-3-18(16)23-21)22(27)25-10-8-24(9-11-25)13-15-4-6-19-20(12-15)29-14-28-19/h1-7,12H,8-11,13-14H2,(H,23,26).
What are the key properties of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one?
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one has a molecular weight of 391.43 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1H-quinolin-2-one is sourced from PubChem (CID 13369901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).