3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one

C25H35N7O3 — CID 1160597

IUPAC3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCCN1CCN([C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C25H35N7O3/c1-4-30-10-12-31(13-11-30)23(24-27-28-29-32(24)18-8-6-5-7-9-18)19-14-17-15-21(34-2)22(35-3)16-20(17)26-25(19)33/h14-16,18,23H,4-13H2,1-3H3,(H,26,33)/t23-/m0/s1
InChIKeyZPVQWMREDONYJT-QHCPKHFHSA-N
MW481.60 g/mol
LogP2.76
Rot. Bonds7

About 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 1160597) has the molecular formula C25H35N7O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID1160597
Molecular FormulaC25H35N7O3
Molecular Weight481.60 g/mol
Exact Mass481.28
IUPAC Name3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCCN1CCN([C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C25H35N7O3/c1-4-30-10-12-31(13-11-30)23(24-27-28-29-32(24)18-8-6-5-7-9-18)19-14-17-15-21(34-2)22(35-3)16-20(17)26-25(19)33/h14-16,18,23H,4-13H2,1-3H3,(H,26,33)/t23-/m0/s1
InChIKeyZPVQWMREDONYJT-QHCPKHFHSA-N
XLogP2.76
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(1-cyclopentyltetrazol-5-yl)-piperidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 651127
3-[(1-cyclohexyltetrazol-5-yl)-piperidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3183501
3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1160665
3-[(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3150463
8-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161399
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1160470
3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144785
3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3176723
3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148524
3-[(1-cyclopentyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183313
3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3175366
7-[(1-cyclohexyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183628

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 1160597) is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one is CCN1CCN([C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1.
What is the InChIKey of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is ZPVQWMREDONYJT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H35N7O3/c1-4-30-10-12-31(13-11-30)23(24-27-28-29-32(24)18-8-6-5-7-9-18)19-14-17-15-21(34-2)22(35-3)16-20(17)26-25(19)33/h14-16,18,23H,4-13H2,1-3H3,(H,26,33)/t23-/m0/s1.
What are the key properties of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 481.60 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1160597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).