3-[[1-(cyclohexylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one

C24H33N7O2 — CID 146160669

IUPAC3-[[1-(cyclohexylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCCC3)N3CCN(C)CC3)cc2c1
InChIInChI=1S/C24H33N7O2/c1-29-10-12-30(13-11-29)22(23-26-27-28-31(23)16-17-6-4-3-5-7-17)20-15-18-14-19(33-2)8-9-21(18)25-24(20)32/h8-9,14-15,17,22H,3-7,10-13,16H2,1-2H3,(H,25,32)
InChIKeyLCJVTTCEVKDTPF-UHFFFAOYSA-N
MW451.58 g/mol
LogP2.44
Rot. Bonds6

About 3-[[1-(cyclohexylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one

3-[[1-(cyclohexylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 146160669) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 3-[[1-(cyclohexylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(cyclohexylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID146160669
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name3-[[1-(cyclohexylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCCC3)N3CCN(C)CC3)cc2c1
InChIInChI=1S/C24H33N7O2/c1-29-10-12-30(13-11-29)22(23-26-27-28-31(23)16-17-6-4-3-5-7-17)20-15-18-14-19(33-2)8-9-21(18)25-24(20)32/h8-9,14-15,17,22H,3-7,10-13,16H2,1-2H3,(H,25,32)
InChIKeyLCJVTTCEVKDTPF-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclohexylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(cyclohexylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one (CID 146160669) is 3-[[1-(cyclohexylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(cyclohexylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(cyclohexylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCCC3)N3CCN(C)CC3)cc2c1.
What is the InChIKey of 3-[[1-(cyclohexylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is LCJVTTCEVKDTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O2/c1-29-10-12-30(13-11-29)22(23-26-27-28-31(23)16-17-6-4-3-5-7-17)20-15-18-14-19(33-2)8-9-21(18)25-24(20)32/h8-9,14-15,17,22H,3-7,10-13,16H2,1-2H3,(H,25,32).
What are the key properties of 3-[[1-(cyclohexylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one?
3-[[1-(cyclohexylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 451.58 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclohexylmethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 146160669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).