3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one

C27H33N7O — CID 1158160

IUPAC3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCCCN1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C27H33N7O/c1-4-12-32-13-15-33(16-14-32)25(26-29-30-31-34(26)18-21-8-6-5-7-9-21)23-17-22-11-10-19(2)20(3)24(22)28-27(23)35/h5-11,17,25H,4,12-16,18H2,1-3H3,(H,28,35)/t25-/m0/s1
InChIKeyINTYSQFMOJFTDA-VWLOTQADSA-N
MW471.61 g/mol
LogP3.30
Rot. Bonds7

About 3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 1158160) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
PubChem CID1158160
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
SMILESCCCN1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C27H33N7O/c1-4-12-32-13-15-33(16-14-32)25(26-29-30-31-34(26)18-21-8-6-5-7-9-21)23-17-22-11-10-19(2)20(3)24(22)28-27(23)35/h5-11,17,25H,4,12-16,18H2,1-3H3,(H,28,35)/t25-/m0/s1
InChIKeyINTYSQFMOJFTDA-VWLOTQADSA-N
XLogP3.30
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(R)-azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 40614338
3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3182735
3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145146
3-[(S)-(1-benzyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145343
3-[(1-benzyltetrazol-5-yl)-(3-methylpiperidin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175304
3-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145616
3-[(4-benzylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175332
3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145628
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3182743
7-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551263
3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1158184
3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1158218

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 1158160) is 3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one is CCCN1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
The InChIKey is INTYSQFMOJFTDA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N7O/c1-4-12-32-13-15-33(16-14-32)25(26-29-30-31-34(26)18-21-8-6-5-7-9-21)23-17-22-11-10-19(2)20(3)24(22)28-27(23)35/h5-11,17,25H,4,12-16,18H2,1-3H3,(H,28,35)/t25-/m0/s1.
What are the key properties of 3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one?
3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 471.61 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-benzyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1158160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).