2-[4-(2-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile

C24H24N4O2 — CID 46904956

IUPAC2-[4-(2-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile
SMILESCOc1ccccc1C(=O)N1CCN(c2nc3cc(C)cc(C)c3cc2C#N)CC1
InChIInChI=1S/C24H24N4O2/c1-16-12-17(2)20-14-18(15-25)23(26-21(20)13-16)27-8-10-28(11-9-27)24(29)19-6-4-5-7-22(19)30-3/h4-7,12-14H,8-11H2,1-3H3
InChIKeyQWIUUIXDQZTQHZ-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.69
Rot. Bonds3

About 2-[4-(2-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile

2-[4-(2-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile (PubChem CID 46904956) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[4-(2-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(2-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile
PubChem CID46904956
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name2-[4-(2-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile
SMILESCOc1ccccc1C(=O)N1CCN(c2nc3cc(C)cc(C)c3cc2C#N)CC1
InChIInChI=1S/C24H24N4O2/c1-16-12-17(2)20-14-18(15-25)23(26-21(20)13-16)27-8-10-28(11-9-27)24(29)19-6-4-5-7-22(19)30-3/h4-7,12-14H,8-11H2,1-3H3
InChIKeyQWIUUIXDQZTQHZ-UHFFFAOYSA-N
XLogP3.69
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile?
The IUPAC name of 2-[4-(2-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile (CID 46904956) is 2-[4-(2-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[4-(2-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile?
The canonical SMILES for 2-[4-(2-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile is COc1ccccc1C(=O)N1CCN(c2nc3cc(C)cc(C)c3cc2C#N)CC1.
What is the InChIKey of 2-[4-(2-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile?
The InChIKey is QWIUUIXDQZTQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-16-12-17(2)20-14-18(15-25)23(26-21(20)13-16)27-8-10-28(11-9-27)24(29)19-6-4-5-7-22(19)30-3/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of 2-[4-(2-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile?
2-[4-(2-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile has a molecular weight of 400.48 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile is sourced from PubChem (CID 46904956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).