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

C25H29N7O2 — CID 3182485

IUPAC3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2C(c2cc3cc(C)ccc3[nH]c2=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C25H29N7O2/c1-17-4-9-22-19(14-17)15-21(25(33)26-22)23(31-12-10-30(2)11-13-31)24-27-28-29-32(24)16-18-5-7-20(34-3)8-6-18/h4-9,14-15,23H,10-13,16H2,1-3H3,(H,26,33)
InChIKeyLZYOGYTYPJFBSG-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.22
Rot. Bonds6

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

3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3182485) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3182485
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2C(c2cc3cc(C)ccc3[nH]c2=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C25H29N7O2/c1-17-4-9-22-19(14-17)15-21(25(33)26-22)23(31-12-10-30(2)11-13-31)24-27-28-29-32(24)16-18-5-7-20(34-3)8-6-18/h4-9,14-15,23H,10-13,16H2,1-3H3,(H,26,33)
InChIKeyLZYOGYTYPJFBSG-UHFFFAOYSA-N
XLogP2.22
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 3182485) is 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one is COc1ccc(Cn2nnnc2C(c2cc3cc(C)ccc3[nH]c2=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is LZYOGYTYPJFBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-17-4-9-22-19(14-17)15-21(25(33)26-22)23(31-12-10-30(2)11-13-31)24-27-28-29-32(24)16-18-5-7-20(34-3)8-6-18/h4-9,14-15,23H,10-13,16H2,1-3H3,(H,26,33).
What are the key properties of 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one?
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 459.55 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3182485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).