1-[[4-cyano-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

C23H22N4O3 — CID 25264209

IUPAC1-[[4-cyano-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCc1ccc(C2(C#N)CCN(Cc3cc(C(=O)O)c(=O)n4ccccc34)CC2)nc1
InChIInChI=1S/C23H22N4O3/c1-16-5-6-20(25-13-16)23(15-24)7-10-26(11-8-23)14-17-12-18(22(29)30)21(28)27-9-3-2-4-19(17)27/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,29,30)
InChIKeyNMMLIOXQWQYGBS-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.76
Rot. Bonds4

About 1-[[4-cyano-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid

1-[[4-cyano-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 25264209) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[[4-cyano-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-cyano-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID25264209
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name1-[[4-cyano-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCc1ccc(C2(C#N)CCN(Cc3cc(C(=O)O)c(=O)n4ccccc34)CC2)nc1
InChIInChI=1S/C23H22N4O3/c1-16-5-6-20(25-13-16)23(15-24)7-10-26(11-8-23)14-17-12-18(22(29)30)21(28)27-9-3-2-4-19(17)27/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,29,30)
InChIKeyNMMLIOXQWQYGBS-UHFFFAOYSA-N
XLogP2.76
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-cyano-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-[[4-cyano-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 25264209) is 1-[[4-cyano-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-cyano-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-[[4-cyano-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is Cc1ccc(C2(C#N)CCN(Cc3cc(C(=O)O)c(=O)n4ccccc34)CC2)nc1.
What is the InChIKey of 1-[[4-cyano-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is NMMLIOXQWQYGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-16-5-6-20(25-13-16)23(15-24)7-10-26(11-8-23)14-17-12-18(22(29)30)21(28)27-9-3-2-4-19(17)27/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,29,30).
What are the key properties of 1-[[4-cyano-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid?
1-[[4-cyano-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-cyano-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 25264209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).