3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

C27H31N7O4 — CID 3187344

IUPAC3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cccc(C)c2[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H31N7O4/c1-18-4-3-5-20-15-21(27(35)28-24(18)20)25(26-29-30-31-34(26)12-13-36-2)33-10-8-32(9-11-33)16-19-6-7-22-23(14-19)38-17-37-22/h3-7,14-15,25H,8-13,16-17H2,1-2H3,(H,28,35)
InChIKeyJRRLLXADPOPUHA-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.11
Rot. Bonds8

About 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 3187344) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID3187344
Molecular FormulaC27H31N7O4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC Name3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cccc(C)c2[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H31N7O4/c1-18-4-3-5-20-15-21(27(35)28-24(18)20)25(26-29-30-31-34(26)12-13-36-2)33-10-8-32(9-11-33)16-19-6-7-22-23(14-19)38-17-37-22/h3-7,14-15,25H,8-13,16-17H2,1-2H3,(H,28,35)
InChIKeyJRRLLXADPOPUHA-UHFFFAOYSA-N
XLogP2.11
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 1431875
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 7272941
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145128
3-[(S)-azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 7272952
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1470700
3-[(S)-(4-hydroxypiperidin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 7129988
3-[(R)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 28607026
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175333
3-[(R)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1470838
3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1431923
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145293
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175294

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 3187344) is 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2cccc(C)c2[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is JRRLLXADPOPUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4/c1-18-4-3-5-20-15-21(27(35)28-24(18)20)25(26-29-30-31-34(26)12-13-36-2)33-10-8-32(9-11-33)16-19-6-7-22-23(14-19)38-17-37-22/h3-7,14-15,25H,8-13,16-17H2,1-2H3,(H,28,35).
What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 517.59 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3187344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).