7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid

C22H27N3O6 — CID 68600464

IUPAC7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid
SMILESCc1ccc2c(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(C(=O)O)nc2c1
InChIInChI=1S/C22H27N3O6/c1-14-5-6-15-16(11-14)23-17(20(27)28)12-18(15)30-13-19(26)24-7-9-25(10-8-24)21(29)31-22(2,3)4/h5-6,11-12H,7-10,13H2,1-4H3,(H,27,28)
InChIKeyYGZFSCHDWOMZHN-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.70
Rot. Bonds4

About 7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid

7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid (PubChem CID 68600464) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is 7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid
PubChem CID68600464
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid
SMILESCc1ccc2c(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(C(=O)O)nc2c1
InChIInChI=1S/C22H27N3O6/c1-14-5-6-15-16(11-14)23-17(20(27)28)12-18(15)30-13-19(26)24-7-9-25(10-8-24)21(29)31-22(2,3)4/h5-6,11-12H,7-10,13H2,1-4H3,(H,27,28)
InChIKeyYGZFSCHDWOMZHN-UHFFFAOYSA-N
XLogP2.70
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid with MolForge

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Related Compounds

ethyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 68601856
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 158060277
4-[[4-[2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68602804
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 25175046
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
butyl 4-[2-[[7-methyl-4-(2-oxo-2-piperazin-1-ylethoxy)quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 68598223
ethyl 4-[5-ethoxy-2-[[7-methyl-4-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate
CID 68601064
tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 158060276
tert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate
CID 42571528
(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68599310
butyl 4-[2-[[7-methyl-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
CID 68599629

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid?
The IUPAC name of 7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid (CID 68600464) is 7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid.
What is the SMILES notation for 7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid?
The canonical SMILES for 7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid is Cc1ccc2c(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(C(=O)O)nc2c1.
What is the InChIKey of 7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid?
The InChIKey is YGZFSCHDWOMZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-14-5-6-15-16(11-14)23-17(20(27)28)12-18(15)30-13-19(26)24-7-9-25(10-8-24)21(29)31-22(2,3)4/h5-6,11-12H,7-10,13H2,1-4H3,(H,27,28).
What are the key properties of 7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid?
7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid has a molecular weight of 429.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxoethoxy]quinoline-2-carboxylic acid is sourced from PubChem (CID 68600464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).