3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one

C31H37N7O3 — CID 3175294

IUPAC3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc2cc(C(c3nnnn3C3CCCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1C
InChIInChI=1S/C31H37N7O3/c1-20-8-10-23-17-25(31(39)32-28(23)21(20)2)29(30-33-34-35-38(30)24-6-4-3-5-7-24)37-14-12-36(13-15-37)18-22-9-11-26-27(16-22)41-19-40-26/h8-11,16-17,24,29H,3-7,12-15,18-19H2,1-2H3,(H,32,39)
InChIKeySKMAVARBJRMNGR-UHFFFAOYSA-N
MW555.68 g/mol
LogP4.27
Rot. Bonds6

About 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 3175294) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
PubChem CID3175294
Molecular FormulaC31H37N7O3
Molecular Weight555.68 g/mol
Exact Mass555.30
IUPAC Name3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc2cc(C(c3nnnn3C3CCCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1C
InChIInChI=1S/C31H37N7O3/c1-20-8-10-23-17-25(31(39)32-28(23)21(20)2)29(30-33-34-35-38(30)24-6-4-3-5-7-24)37-14-12-36(13-15-37)18-22-9-11-26-27(16-22)41-19-40-26/h8-11,16-17,24,29H,3-7,12-15,18-19H2,1-2H3,(H,32,39)
InChIKeySKMAVARBJRMNGR-UHFFFAOYSA-N
XLogP4.27
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

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-[(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)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148558
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-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145243
3-[azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175270
3-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145237
3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145126
3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145245
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145284
3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148619
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145252

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 3175294) is 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one is Cc1ccc2cc(C(c3nnnn3C3CCCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2c1C.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
The InChIKey is SKMAVARBJRMNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-20-8-10-23-17-25(31(39)32-28(23)21(20)2)29(30-33-34-35-38(30)24-6-4-3-5-7-24)37-14-12-36(13-15-37)18-22-9-11-26-27(16-22)41-19-40-26/h8-11,16-17,24,29H,3-7,12-15,18-19H2,1-2H3,(H,32,39).
What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 555.68 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3175294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).