3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one

C25H35N7O2 — CID 647311

IUPAC3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(CC)CC3)cc2c1
InChIInChI=1S/C25H35N7O2/c1-3-30-12-14-31(15-13-30)23(24-27-28-29-32(24)19-8-6-5-7-9-19)21-17-18-16-20(34-4-2)10-11-22(18)26-25(21)33/h10-11,16-17,19,23H,3-9,12-15H2,1-2H3,(H,26,33)
InChIKeyPPVMHMWJGCIVAO-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.15
Rot. Bonds7

About 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one

3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 647311) has the molecular formula C25H35N7O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID647311
Molecular FormulaC25H35N7O2
Molecular Weight465.60 g/mol
Exact Mass465.29
IUPAC Name3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(CC)CC3)cc2c1
InChIInChI=1S/C25H35N7O2/c1-3-30-12-14-31(15-13-30)23(24-27-28-29-32(24)19-8-6-5-7-9-19)21-17-18-16-20(34-4-2)10-11-22(18)26-25(21)33/h10-11,16-17,19,23H,3-9,12-15H2,1-2H3,(H,26,33)
InChIKeyPPVMHMWJGCIVAO-UHFFFAOYSA-N
XLogP3.15
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one (CID 647311) is 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(CC)CC3)cc2c1.
What is the InChIKey of 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is PPVMHMWJGCIVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2/c1-3-30-12-14-31(15-13-30)23(24-27-28-29-32(24)19-8-6-5-7-9-19)21-17-18-16-20(34-4-2)10-11-22(18)26-25(21)33/h10-11,16-17,19,23H,3-9,12-15H2,1-2H3,(H,26,33).
What are the key properties of 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one?
3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 465.60 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 647311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).