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

C25H35N7O2 — CID 647510

IUPAC3-[(1-cyclohexyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
SMILESCCCN1CCN(C(c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C25H35N7O2/c1-3-11-30-12-14-31(15-13-30)23(24-27-28-29-32(24)19-7-5-4-6-8-19)21-17-18-16-20(34-2)9-10-22(18)26-25(21)33/h9-10,16-17,19,23H,3-8,11-15H2,1-2H3,(H,26,33)
InChIKeyVJUKKUAJWBATMG-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.15
Rot. Bonds7

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

3-[(1-cyclohexyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 647510) has the molecular formula C25H35N7O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-[(1-cyclohexyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-cyclohexyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID647510
Molecular FormulaC25H35N7O2
Molecular Weight465.60 g/mol
Exact Mass465.29
IUPAC Name3-[(1-cyclohexyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
SMILESCCCN1CCN(C(c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C25H35N7O2/c1-3-11-30-12-14-31(15-13-30)23(24-27-28-29-32(24)19-7-5-4-6-8-19)21-17-18-16-20(34-2)9-10-22(18)26-25(21)33/h9-10,16-17,19,23H,3-8,11-15H2,1-2H3,(H,26,33)
InChIKeyVJUKKUAJWBATMG-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-propylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one (CID 647510) is 3-[(1-cyclohexyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-cyclohexyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-cyclohexyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one is CCCN1CCN(C(c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1.
What is the InChIKey of 3-[(1-cyclohexyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is VJUKKUAJWBATMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O2/c1-3-11-30-12-14-31(15-13-30)23(24-27-28-29-32(24)19-7-5-4-6-8-19)21-17-18-16-20(34-2)9-10-22(18)26-25(21)33/h9-10,16-17,19,23H,3-8,11-15H2,1-2H3,(H,26,33).
What are the key properties of 3-[(1-cyclohexyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one?
3-[(1-cyclohexyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methoxy-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-propylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 647510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).