N-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide

C25H28ClN3O2 — CID 45176927

IUPACN-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide
SMILESCC(=O)Nc1cccc2nc(CN3CCCC(CO)(Cc4cccc(Cl)c4)C3)ccc12
InChIInChI=1S/C25H28ClN3O2/c1-18(31)27-23-7-3-8-24-22(23)10-9-21(28-24)15-29-12-4-11-25(16-29,17-30)14-19-5-2-6-20(26)13-19/h2-3,5-10,13,30H,4,11-12,14-17H2,1H3,(H,27,31)
InChIKeyKCPQQZLNIACTGM-UHFFFAOYSA-N
MW437.97 g/mol
LogP4.66
Rot. Bonds6

About N-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide

N-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide (PubChem CID 45176927) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is N-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide
PubChem CID45176927
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC NameN-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide
SMILESCC(=O)Nc1cccc2nc(CN3CCCC(CO)(Cc4cccc(Cl)c4)C3)ccc12
InChIInChI=1S/C25H28ClN3O2/c1-18(31)27-23-7-3-8-24-22(23)10-9-21(28-24)15-29-12-4-11-25(16-29,17-30)14-19-5-2-6-20(26)13-19/h2-3,5-10,13,30H,4,11-12,14-17H2,1H3,(H,27,31)
InChIKeyKCPQQZLNIACTGM-UHFFFAOYSA-N
XLogP4.66
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide?
The IUPAC name of N-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide (CID 45176927) is N-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide.
What is the SMILES notation for N-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide?
The canonical SMILES for N-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide is CC(=O)Nc1cccc2nc(CN3CCCC(CO)(Cc4cccc(Cl)c4)C3)ccc12.
What is the InChIKey of N-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide?
The InChIKey is KCPQQZLNIACTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-18(31)27-23-7-3-8-24-22(23)10-9-21(28-24)15-29-12-4-11-25(16-29,17-30)14-19-5-2-6-20(26)13-19/h2-3,5-10,13,30H,4,11-12,14-17H2,1H3,(H,27,31).
What are the key properties of N-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide?
N-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide has a molecular weight of 437.97 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]quinolin-5-yl]acetamide is sourced from PubChem (CID 45176927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).