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

C29H35N7O4 — CID 1160470

IUPAC3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C29H35N7O4/c1-39-25-17-19-16-23(29(38)30-24(19)18-26(25)40-2)27(28-31-32-33-36(28)21-6-4-3-5-7-21)35-14-12-34(13-15-35)20-8-10-22(37)11-9-20/h8-11,16-18,21,27,37H,3-7,12-15H2,1-2H3,(H,30,38)/t27-/m0/s1
InChIKeyFSRUFBWBFDBQAS-MHZLTWQESA-N
MW545.64 g/mol
LogP3.65
Rot. Bonds7

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

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 1160470) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID1160470
Molecular FormulaC29H35N7O4
Molecular Weight545.64 g/mol
Exact Mass545.28
IUPAC Name3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C29H35N7O4/c1-39-25-17-19-16-23(29(38)30-24(19)18-26(25)40-2)27(28-31-32-33-36(28)21-6-4-3-5-7-21)35-14-12-34(13-15-35)20-8-10-22(37)11-9-20/h8-11,16-18,21,27,37H,3-7,12-15H2,1-2H3,(H,30,38)/t27-/m0/s1
InChIKeyFSRUFBWBFDBQAS-MHZLTWQESA-N
XLogP3.65
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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
7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183606
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1147844
3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1160597
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1160181
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1373734
7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183702
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1147851
7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183705
3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3175495

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 1160470) is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is FSRUFBWBFDBQAS-MHZLTWQESA-N. The full InChI is InChI=1S/C29H35N7O4/c1-39-25-17-19-16-23(29(38)30-24(19)18-26(25)40-2)27(28-31-32-33-36(28)21-6-4-3-5-7-21)35-14-12-34(13-15-35)20-8-10-22(37)11-9-20/h8-11,16-18,21,27,37H,3-7,12-15H2,1-2H3,(H,30,38)/t27-/m0/s1.
What are the key properties of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 545.64 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1160470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).