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

C23H29N3O4S — CID 144846375

IUPAC5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCC1CCc2c(ccc(-c3cnn(C4CCCS(=O)C4)c3)c2OC2CCC2)N1C(=O)O
InChIInChI=1S/C23H29N3O4S/c1-15-7-8-20-21(26(15)23(27)28)10-9-19(22(20)30-18-5-2-6-18)16-12-24-25(13-16)17-4-3-11-31(29)14-17/h9-10,12-13,15,17-18H,2-8,11,14H2,1H3,(H,27,28)
InChIKeyINPORMPSTUSQMH-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.38
Rot. Bonds4

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

5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 144846375) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID144846375
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCC1CCc2c(ccc(-c3cnn(C4CCCS(=O)C4)c3)c2OC2CCC2)N1C(=O)O
InChIInChI=1S/C23H29N3O4S/c1-15-7-8-20-21(26(15)23(27)28)10-9-19(22(20)30-18-5-2-6-18)16-12-24-25(13-16)17-4-3-11-31(29)14-17/h9-10,12-13,15,17-18H,2-8,11,14H2,1H3,(H,27,28)
InChIKeyINPORMPSTUSQMH-UHFFFAOYSA-N
XLogP4.38
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-cyclopentyloxy-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123768060
(2S)-5-cyclobutyloxy-2-methyl-6-[1-[(2S)-2-methylazetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076247
(2S)-5-cyclobutyloxy-2-methyl-6-[1-(2-methylazetidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075908
(2S)-5-cyclobutyloxy-6-[1-[(3R,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075536
5-cyclobutyloxy-6-[1-[(3S,4R)-3-fluoropiperidin-4-yl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076348
methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 155317550
[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 156635156
3-[4-[5-(4-fluorophenoxy)-1,2-dimethyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]thiane 1-oxide
CID 155418490
[(2S)-5-cyclobutyloxy-2-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 118075626
[(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 156635145
methyl (2S)-5-cyclobutyloxy-2-methyl-6-[1-(3-phenylmethoxycyclobutyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075687
1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118306073

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of 5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 144846375) is 5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for 5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for 5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid is CC1CCc2c(ccc(-c3cnn(C4CCCS(=O)C4)c3)c2OC2CCC2)N1C(=O)O.
What is the InChIKey of 5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is INPORMPSTUSQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-15-7-8-20-21(26(15)23(27)28)10-9-19(22(20)30-18-5-2-6-18)16-12-24-25(13-16)17-4-3-11-31(29)14-17/h9-10,12-13,15,17-18H,2-8,11,14H2,1H3,(H,27,28).
What are the key properties of 5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 443.57 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyloxy-2-methyl-6-[1-(1-oxothian-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 144846375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).