1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione

C27H30N4O2 — CID 108741269

IUPAC1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
SMILESCc1nc2ccccc2nc1N1CCN(C(=O)CCC(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C27H30N4O2/c1-19-27(29-24-9-5-4-8-23(24)28-19)31-16-14-30(15-17-31)26(33)13-12-25(32)22-11-10-20-6-2-3-7-21(20)18-22/h4-5,8-11,18H,2-3,6-7,12-17H2,1H3
InChIKeyVJVQLPBSZPZSOF-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.13
Rot. Bonds5

About 1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione

1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione (PubChem CID 108741269) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
PubChem CID108741269
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
SMILESCc1nc2ccccc2nc1N1CCN(C(=O)CCC(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C27H30N4O2/c1-19-27(29-24-9-5-4-8-23(24)28-19)31-16-14-30(15-17-31)26(33)13-12-25(32)22-11-10-20-6-2-3-7-21(20)18-22/h4-5,8-11,18H,2-3,6-7,12-17H2,1H3
InChIKeyVJVQLPBSZPZSOF-UHFFFAOYSA-N
XLogP4.13
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione (CID 108741269) is 1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione is Cc1nc2ccccc2nc1N1CCN(C(=O)CCC(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of 1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
The InChIKey is VJVQLPBSZPZSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-19-27(29-24-9-5-4-8-23(24)28-19)31-16-14-30(15-17-31)26(33)13-12-25(32)22-11-10-20-6-2-3-7-21(20)18-22/h4-5,8-11,18H,2-3,6-7,12-17H2,1H3.
What are the key properties of 1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione?
1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione has a molecular weight of 442.56 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione is sourced from PubChem (CID 108741269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).