3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one

C22H31N7O — CID 1173540

IUPAC3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCCN1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C22H31N7O/c1-6-27-9-11-28(12-10-27)19(20-24-25-26-29(20)22(3,4)5)17-14-16-13-15(2)7-8-18(16)23-21(17)30/h7-8,13-14,19H,6,9-12H2,1-5H3,(H,23,30)/t19-/m1/s1
InChIKeyGHEVQZAESYHLBB-LJQANCHMSA-N
MW409.54 g/mol
LogP2.30
Rot. Bonds4

About 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one

3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1173540) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
PubChem CID1173540
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC Name3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCCN1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C22H31N7O/c1-6-27-9-11-28(12-10-27)19(20-24-25-26-29(20)22(3,4)5)17-14-16-13-15(2)7-8-18(16)23-21(17)30/h7-8,13-14,19H,6,9-12H2,1-5H3,(H,23,30)/t19-/m1/s1
InChIKeyGHEVQZAESYHLBB-LJQANCHMSA-N
XLogP2.30
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3149930
3-[(4-benzhydrylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3187003
3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144785
3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3149927
3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182488
3-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3740448
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-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1157055
ethyl 1-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 1157683
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074165
3-[2-azaspiro[5.5]undecan-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182455
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074169

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 1173540) is 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one is CCN1CCN([C@H](c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1.
What is the InChIKey of 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is GHEVQZAESYHLBB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31N7O/c1-6-27-9-11-28(12-10-27)19(20-24-25-26-29(20)22(3,4)5)17-14-16-13-15(2)7-8-18(16)23-21(17)30/h7-8,13-14,19H,6,9-12H2,1-5H3,(H,23,30)/t19-/m1/s1.
What are the key properties of 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 409.54 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1173540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).