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

C19H22ClN3O4 — CID 21101962

IUPAC7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(=O)O)nc3cc(Cl)ccc23)CC1
InChIInChI=1S/C19H22ClN3O4/c1-19(2,3)27-18(26)23-8-6-22(7-9-23)16-11-15(17(24)25)21-14-10-12(20)4-5-13(14)16/h4-5,10-11H,6-9H2,1-3H3,(H,24,25)
InChIKeyHCVJOXGRRHTOIG-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.64
Rot. Bonds2

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

7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid (PubChem CID 21101962) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid
PubChem CID21101962
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(=O)O)nc3cc(Cl)ccc23)CC1
InChIInChI=1S/C19H22ClN3O4/c1-19(2,3)27-18(26)23-8-6-22(7-9-23)16-11-15(17(24)25)21-14-10-12(20)4-5-13(14)16/h4-5,10-11H,6-9H2,1-3H3,(H,24,25)
InChIKeyHCVJOXGRRHTOIG-UHFFFAOYSA-N
XLogP3.64
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid?
The IUPAC name of 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid (CID 21101962) is 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid.
What is the SMILES notation for 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid?
The canonical SMILES for 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2cc(C(=O)O)nc3cc(Cl)ccc23)CC1.
What is the InChIKey of 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid?
The InChIKey is HCVJOXGRRHTOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-19(2,3)27-18(26)23-8-6-22(7-9-23)16-11-15(17(24)25)21-14-10-12(20)4-5-13(14)16/h4-5,10-11H,6-9H2,1-3H3,(H,24,25).
What are the key properties of 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid?
7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid has a molecular weight of 391.86 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylic acid is sourced from PubChem (CID 21101962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).