4-(2,2-dimethylpyrrolidin-1-yl)cinnoline-3-carboxylic acid

C15H17N3O2 — CID 64622919

IUPAC4-(2,2-dimethylpyrrolidin-1-yl)cinnoline-3-carboxylic acid
SMILESCC1(C)CCCN1c1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C15H17N3O2/c1-15(2)8-5-9-18(15)13-10-6-3-4-7-11(10)16-17-12(13)14(19)20/h3-4,6-7H,5,8-9H2,1-2H3,(H,19,20)
InChIKeyDOYVPZPNKPAFQX-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.71
Rot. Bonds2

About 4-(2,2-dimethylpyrrolidin-1-yl)cinnoline-3-carboxylic acid

4-(2,2-dimethylpyrrolidin-1-yl)cinnoline-3-carboxylic acid (PubChem CID 64622919) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-(2,2-dimethylpyrrolidin-1-yl)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpyrrolidin-1-yl)cinnoline-3-carboxylic acid
PubChem CID64622919
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name4-(2,2-dimethylpyrrolidin-1-yl)cinnoline-3-carboxylic acid
SMILESCC1(C)CCCN1c1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C15H17N3O2/c1-15(2)8-5-9-18(15)13-10-6-3-4-7-11(10)16-17-12(13)14(19)20/h3-4,6-7H,5,8-9H2,1-2H3,(H,19,20)
InChIKeyDOYVPZPNKPAFQX-UHFFFAOYSA-N
XLogP2.71
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpyrrolidin-1-yl)cinnoline-3-carboxylic acid?
The IUPAC name of 4-(2,2-dimethylpyrrolidin-1-yl)cinnoline-3-carboxylic acid (CID 64622919) is 4-(2,2-dimethylpyrrolidin-1-yl)cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-(2,2-dimethylpyrrolidin-1-yl)cinnoline-3-carboxylic acid?
The canonical SMILES for 4-(2,2-dimethylpyrrolidin-1-yl)cinnoline-3-carboxylic acid is CC1(C)CCCN1c1c(C(=O)O)nnc2ccccc12.
What is the InChIKey of 4-(2,2-dimethylpyrrolidin-1-yl)cinnoline-3-carboxylic acid?
The InChIKey is DOYVPZPNKPAFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-15(2)8-5-9-18(15)13-10-6-3-4-7-11(10)16-17-12(13)14(19)20/h3-4,6-7H,5,8-9H2,1-2H3,(H,19,20).
What are the key properties of 4-(2,2-dimethylpyrrolidin-1-yl)cinnoline-3-carboxylic acid?
4-(2,2-dimethylpyrrolidin-1-yl)cinnoline-3-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpyrrolidin-1-yl)cinnoline-3-carboxylic acid is sourced from PubChem (CID 64622919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).