3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one

C25H35N7O — CID 3175366

IUPAC3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCCN1CCN(C(c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C25H35N7O/c1-4-30-10-12-31(13-11-30)23(24-27-28-29-32(24)20-8-6-5-7-9-20)21-16-19-15-17(2)14-18(3)22(19)26-25(21)33/h14-16,20,23H,4-13H2,1-3H3,(H,26,33)
InChIKeyNQAVLSODTWVEPA-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.36
Rot. Bonds5

About 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3175366) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID3175366
Molecular FormulaC25H35N7O
Molecular Weight449.60 g/mol
Exact Mass449.29
IUPAC Name3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCCN1CCN(C(c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C25H35N7O/c1-4-30-10-12-31(13-11-30)23(24-27-28-29-32(24)20-8-6-5-7-9-20)21-16-19-15-17(2)14-18(3)22(19)26-25(21)33/h14-16,20,23H,4-13H2,1-3H3,(H,26,33)
InChIKeyNQAVLSODTWVEPA-UHFFFAOYSA-N
XLogP3.36
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3175368
3-[(1-cyclohexyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3175364
3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144785
3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 92764320
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145587
3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3175347
3-[(4-ethylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3330271
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-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145522
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-[(R)-(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145616
3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145126

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3175366) is 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is CCN1CCN(C(c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1.
What is the InChIKey of 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is NQAVLSODTWVEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O/c1-4-30-10-12-31(13-11-30)23(24-27-28-29-32(24)20-8-6-5-7-9-20)21-16-19-15-17(2)14-18(3)22(19)26-25(21)33/h14-16,20,23H,4-13H2,1-3H3,(H,26,33).
What are the key properties of 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 449.60 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3175366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).