1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid

C22H29ClN4O3 — CID 90300949

IUPAC1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid
SMILESCC(=O)N1CCN(c2nc3c(Cl)cccc3cc2C(C)N(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C22H29ClN4O3/c1-14(27(21(29)30)22(3,4)5)17-13-16-7-6-8-18(23)19(16)24-20(17)26-11-9-25(10-12-26)15(2)28/h6-8,13-14H,9-12H2,1-5H3,(H,29,30)
InChIKeyYKBKASXRTDGUEV-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.40
Rot. Bonds3

About 1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid

1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid (PubChem CID 90300949) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid
PubChem CID90300949
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid
SMILESCC(=O)N1CCN(c2nc3c(Cl)cccc3cc2C(C)N(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C22H29ClN4O3/c1-14(27(21(29)30)22(3,4)5)17-13-16-7-6-8-18(23)19(16)24-20(17)26-11-9-25(10-12-26)15(2)28/h6-8,13-14H,9-12H2,1-5H3,(H,29,30)
InChIKeyYKBKASXRTDGUEV-UHFFFAOYSA-N
XLogP4.40
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid (CID 90300949) is 1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid is CC(=O)N1CCN(c2nc3c(Cl)cccc3cc2C(C)N(C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid?
The InChIKey is YKBKASXRTDGUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c1-14(27(21(29)30)22(3,4)5)17-13-16-7-6-8-18(23)19(16)24-20(17)26-11-9-25(10-12-26)15(2)28/h6-8,13-14H,9-12H2,1-5H3,(H,29,30).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid?
1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid has a molecular weight of 432.95 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)-8-chloroquinolin-3-yl]ethyl-tert-butylcarbamic acid is sourced from PubChem (CID 90300949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).