1-[[4-cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

C24H23N3O3 — CID 25263949

IUPAC1-[[4-cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCc1cccc(C2(C#N)CCN(Cc3cc(C(=O)O)c(=O)n4ccccc34)CC2)c1
InChIInChI=1S/C24H23N3O3/c1-17-5-4-6-19(13-17)24(16-25)8-11-26(12-9-24)15-18-14-20(23(29)30)22(28)27-10-3-2-7-21(18)27/h2-7,10,13-14H,8-9,11-12,15H2,1H3,(H,29,30)
InChIKeyHHLUNXJJWQYSLD-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.36
Rot. Bonds4

About 1-[[4-cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

1-[[4-cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 25263949) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[[4-cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID25263949
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name1-[[4-cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCc1cccc(C2(C#N)CCN(Cc3cc(C(=O)O)c(=O)n4ccccc34)CC2)c1
InChIInChI=1S/C24H23N3O3/c1-17-5-4-6-19(13-17)24(16-25)8-11-26(12-9-24)15-18-14-20(23(29)30)22(28)27-10-3-2-7-21(18)27/h2-7,10,13-14H,8-9,11-12,15H2,1H3,(H,29,30)
InChIKeyHHLUNXJJWQYSLD-UHFFFAOYSA-N
XLogP3.36
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[[4-cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 25263949) is 1-[[4-cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[[4-cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is Cc1cccc(C2(C#N)CCN(Cc3cc(C(=O)O)c(=O)n4ccccc34)CC2)c1.
What is the InChIKey of 1-[[4-cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is HHLUNXJJWQYSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-17-5-4-6-19(13-17)24(16-25)8-11-26(12-9-24)15-18-14-20(23(29)30)22(28)27-10-3-2-7-21(18)27/h2-7,10,13-14H,8-9,11-12,15H2,1H3,(H,29,30).
What are the key properties of 1-[[4-cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[[4-cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 401.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyano-4-(3-methylphenyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 25263949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).