[(3R)-1-[5-(1-acetamidocyclohexyl)-6-chloroquinolin-2-yl]piperidin-3-yl] methanesulfonate

C23H30ClN3O4S — CID 87780857

IUPAC[(3R)-1-[5-(1-acetamidocyclohexyl)-6-chloroquinolin-2-yl]piperidin-3-yl] methanesulfonate
SMILESCC(=O)NC1(c2c(Cl)ccc3nc(N4CCC[C@@H](OS(C)(=O)=O)C4)ccc23)CCCCC1
InChIInChI=1S/C23H30ClN3O4S/c1-16(28)26-23(12-4-3-5-13-23)22-18-8-11-21(25-20(18)10-9-19(22)24)27-14-6-7-17(15-27)31-32(2,29)30/h8-11,17H,3-7,12-15H2,1-2H3,(H,26,28)/t17-/m1/s1
InChIKeyGUUFXZCCAIQIRS-QGZVFWFLSA-N
MW480.03 g/mol
LogP4.13
Rot. Bonds5

About [(3R)-1-[5-(1-acetamidocyclohexyl)-6-chloroquinolin-2-yl]piperidin-3-yl] methanesulfonate

[(3R)-1-[5-(1-acetamidocyclohexyl)-6-chloroquinolin-2-yl]piperidin-3-yl] methanesulfonate (PubChem CID 87780857) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is [(3R)-1-[5-(1-acetamidocyclohexyl)-6-chloroquinolin-2-yl]piperidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-1-[5-(1-acetamidocyclohexyl)-6-chloroquinolin-2-yl]piperidin-3-yl] methanesulfonate
PubChem CID87780857
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name[(3R)-1-[5-(1-acetamidocyclohexyl)-6-chloroquinolin-2-yl]piperidin-3-yl] methanesulfonate
SMILESCC(=O)NC1(c2c(Cl)ccc3nc(N4CCC[C@@H](OS(C)(=O)=O)C4)ccc23)CCCCC1
InChIInChI=1S/C23H30ClN3O4S/c1-16(28)26-23(12-4-3-5-13-23)22-18-8-11-21(25-20(18)10-9-19(22)24)27-14-6-7-17(15-27)31-32(2,29)30/h8-11,17H,3-7,12-15H2,1-2H3,(H,26,28)/t17-/m1/s1
InChIKeyGUUFXZCCAIQIRS-QGZVFWFLSA-N
XLogP4.13
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[5-(1-acetamidocyclohexyl)-6-chloroquinolin-2-yl]piperidin-3-yl] methanesulfonate?
The IUPAC name of [(3R)-1-[5-(1-acetamidocyclohexyl)-6-chloroquinolin-2-yl]piperidin-3-yl] methanesulfonate (CID 87780857) is [(3R)-1-[5-(1-acetamidocyclohexyl)-6-chloroquinolin-2-yl]piperidin-3-yl] methanesulfonate.
What is the SMILES notation for [(3R)-1-[5-(1-acetamidocyclohexyl)-6-chloroquinolin-2-yl]piperidin-3-yl] methanesulfonate?
The canonical SMILES for [(3R)-1-[5-(1-acetamidocyclohexyl)-6-chloroquinolin-2-yl]piperidin-3-yl] methanesulfonate is CC(=O)NC1(c2c(Cl)ccc3nc(N4CCC[C@@H](OS(C)(=O)=O)C4)ccc23)CCCCC1.
What is the InChIKey of [(3R)-1-[5-(1-acetamidocyclohexyl)-6-chloroquinolin-2-yl]piperidin-3-yl] methanesulfonate?
The InChIKey is GUUFXZCCAIQIRS-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-16(28)26-23(12-4-3-5-13-23)22-18-8-11-21(25-20(18)10-9-19(22)24)27-14-6-7-17(15-27)31-32(2,29)30/h8-11,17H,3-7,12-15H2,1-2H3,(H,26,28)/t17-/m1/s1.
What are the key properties of [(3R)-1-[5-(1-acetamidocyclohexyl)-6-chloroquinolin-2-yl]piperidin-3-yl] methanesulfonate?
[(3R)-1-[5-(1-acetamidocyclohexyl)-6-chloroquinolin-2-yl]piperidin-3-yl] methanesulfonate has a molecular weight of 480.03 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[5-(1-acetamidocyclohexyl)-6-chloroquinolin-2-yl]piperidin-3-yl] methanesulfonate is sourced from PubChem (CID 87780857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).