(2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid

C22H28N4O3 — CID 118075908

IUPAC(2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCC1NCC1n1cc(-c2ccc3c(c2OC2CCC2)CC[C@H](C)N3C(=O)O)cn1
InChIInChI=1S/C22H28N4O3/c1-13-6-7-18-19(26(13)22(27)28)9-8-17(21(18)29-16-4-3-5-16)15-10-24-25(12-15)20-11-23-14(20)2/h8-10,12-14,16,20,23H,3-7,11H2,1-2H3,(H,27,28)/t13-,14?,20?/m0/s1
InChIKeyBBYFIWKTPPWCBV-LTQQYIGLSA-N
MW396.49 g/mol
LogP3.83
Rot. Bonds4

About (2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 118075908) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID118075908
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCC1NCC1n1cc(-c2ccc3c(c2OC2CCC2)CC[C@H](C)N3C(=O)O)cn1
InChIInChI=1S/C22H28N4O3/c1-13-6-7-18-19(26(13)22(27)28)9-8-17(21(18)29-16-4-3-5-16)15-10-24-25(12-15)20-11-23-14(20)2/h8-10,12-14,16,20,23H,3-7,11H2,1-2H3,(H,27,28)/t13-,14?,20?/m0/s1
InChIKeyBBYFIWKTPPWCBV-LTQQYIGLSA-N
XLogP3.83
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 118075908) is (2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid is CC1NCC1n1cc(-c2ccc3c(c2OC2CCC2)CC[C@H](C)N3C(=O)O)cn1.
What is the InChIKey of (2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is BBYFIWKTPPWCBV-LTQQYIGLSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-13-6-7-18-19(26(13)22(27)28)9-8-17(21(18)29-16-4-3-5-16)15-10-24-25(12-15)20-11-23-14(20)2/h8-10,12-14,16,20,23H,3-7,11H2,1-2H3,(H,27,28)/t13-,14?,20?/m0/s1.
What are the key properties of (2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 396.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 118075908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).