3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

C29H37N7O — CID 28607772

IUPAC3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C29H37N7O/c1-18-15-20(3)22-17-23(28(37)30-24(22)16-18)26(27-31-32-33-36(27)29(5,6)7)35-13-11-34(12-14-35)25-10-8-9-19(2)21(25)4/h8-10,15-17,26H,11-14H2,1-7H3,(H,30,37)/t26-/m0/s1
InChIKeyWEQDGPYLHAIGFI-SANMLTNESA-N
MW499.66 g/mol
LogP4.41
Rot. Bonds4

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 28607772) has the molecular formula C29H37N7O and a molecular weight of 499.66 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID28607772
Molecular FormulaC29H37N7O
Molecular Weight499.66 g/mol
Exact Mass499.31
IUPAC Name3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C29H37N7O/c1-18-15-20(3)22-17-23(28(37)30-24(22)16-18)26(27-31-32-33-36(27)29(5,6)7)35-13-11-34(12-14-35)25-10-8-9-19(2)21(25)4/h8-10,15-17,26H,11-14H2,1-7H3,(H,30,37)/t26-/m0/s1
InChIKeyWEQDGPYLHAIGFI-SANMLTNESA-N
XLogP4.41
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1-tert-butyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3187602
3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3183053
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1074498
3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159130
3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1159303
5,7-dimethyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 3183082
3-[(S)-(4-ethylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159195
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1074444
3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3187416
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1074388
3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3150258
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1074359

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 28607772) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is WEQDGPYLHAIGFI-SANMLTNESA-N. The full InChI is InChI=1S/C29H37N7O/c1-18-15-20(3)22-17-23(28(37)30-24(22)16-18)26(27-31-32-33-36(27)29(5,6)7)35-13-11-34(12-14-35)25-10-8-9-19(2)21(25)4/h8-10,15-17,26H,11-14H2,1-7H3,(H,30,37)/t26-/m0/s1.
What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 499.66 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 28607772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).