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

C24H33N7O2 — CID 650600

IUPAC3-[(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1
InChIInChI=1S/C24H33N7O2/c1-3-33-19-9-10-21-17(15-19)16-20(24(32)25-21)22(30-13-11-29(2)12-14-30)23-26-27-28-31(23)18-7-5-4-6-8-18/h9-10,15-16,18,22H,3-8,11-14H2,1-2H3,(H,25,32)
InChIKeyRMVAFOBUZYIDQF-UHFFFAOYSA-N
MW451.58 g/mol
LogP2.76
Rot. Bonds6

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

3-[(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 650600) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 3-[(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID650600
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name3-[(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1
InChIInChI=1S/C24H33N7O2/c1-3-33-19-9-10-21-17(15-19)16-20(24(32)25-21)22(30-13-11-29(2)12-14-30)23-26-27-28-31(23)18-7-5-4-6-8-18/h9-10,15-16,18,22H,3-8,11-14H2,1-2H3,(H,25,32)
InChIKeyRMVAFOBUZYIDQF-UHFFFAOYSA-N
XLogP2.76
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 52.76
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-methylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one (CID 650600) is 3-[(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1.
What is the InChIKey of 3-[(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is RMVAFOBUZYIDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O2/c1-3-33-19-9-10-21-17(15-19)16-20(24(32)25-21)22(30-13-11-29(2)12-14-30)23-26-27-28-31(23)18-7-5-4-6-8-18/h9-10,15-16,18,22H,3-8,11-14H2,1-2H3,(H,25,32).
What are the key properties of 3-[(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one?
3-[(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 451.58 g/mol, XLogP of 2.76, 6 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-methylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 650600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).