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

C23H33N7O — CID 3149930

IUPAC3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCCCN1CCN(C(c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C23H33N7O/c1-6-9-28-10-12-29(13-11-28)20(21-25-26-27-30(21)23(3,4)5)18-15-17-14-16(2)7-8-19(17)24-22(18)31/h7-8,14-15,20H,6,9-13H2,1-5H3,(H,24,31)
InChIKeyXEBZCRBWCRMRAG-UHFFFAOYSA-N
MW423.57 g/mol
LogP2.70
Rot. Bonds5

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

3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3149930) has the molecular formula C23H33N7O and a molecular weight of 423.57 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3149930
Molecular FormulaC23H33N7O
Molecular Weight423.57 g/mol
Exact Mass423.27
IUPAC Name3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCCCN1CCN(C(c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C23H33N7O/c1-6-9-28-10-12-29(13-11-28)20(21-25-26-27-30(21)23(3,4)5)18-15-17-14-16(2)7-8-19(17)24-22(18)31/h7-8,14-15,20H,6,9-13H2,1-5H3,(H,24,31)
InChIKeyXEBZCRBWCRMRAG-UHFFFAOYSA-N
XLogP2.70
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1173540
3-[(4-benzhydrylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3187003
6-ethoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1160212
3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3149927
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
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
3-[(R)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606758
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606762

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 3149930) is 3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one is CCCN1CCN(C(c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)CC1.
What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is XEBZCRBWCRMRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O/c1-6-9-28-10-12-29(13-11-28)20(21-25-26-27-30(21)23(3,4)5)18-15-17-14-16(2)7-8-19(17)24-22(18)31/h7-8,14-15,20H,6,9-13H2,1-5H3,(H,24,31).
What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 423.57 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3149930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).