2-[2,6-dichloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]quinolin-4-yl]acetamide

C17H20Cl2N4O — CID 139896184

IUPAC2-[2,6-dichloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]quinolin-4-yl]acetamide
SMILESC[C@@H]1CN(c2c(Cl)nc3ccc(Cl)cc3c2CC(N)=O)C[C@H](C)N1
InChIInChI=1S/C17H20Cl2N4O/c1-9-7-23(8-10(2)21-9)16-13(6-15(20)24)12-5-11(18)3-4-14(12)22-17(16)19/h3-5,9-10,21H,6-8H2,1-2H3,(H2,20,24)/t9-,10+
InChIKeyJHNBDURZXVATDH-AOOOYVTPSA-N
MW367.28 g/mol
LogP2.76
Rot. Bonds3

About 2-[2,6-dichloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]quinolin-4-yl]acetamide

2-[2,6-dichloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]quinolin-4-yl]acetamide (PubChem CID 139896184) has the molecular formula C17H20Cl2N4O and a molecular weight of 367.28 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]quinolin-4-yl]acetamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]quinolin-4-yl]acetamide
PubChem CID139896184
Molecular FormulaC17H20Cl2N4O
Molecular Weight367.28 g/mol
Exact Mass366.10
IUPAC Name2-[2,6-dichloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]quinolin-4-yl]acetamide
SMILESC[C@@H]1CN(c2c(Cl)nc3ccc(Cl)cc3c2CC(N)=O)C[C@H](C)N1
InChIInChI=1S/C17H20Cl2N4O/c1-9-7-23(8-10(2)21-9)16-13(6-15(20)24)12-5-11(18)3-4-14(12)22-17(16)19/h3-5,9-10,21H,6-8H2,1-2H3,(H2,20,24)/t9-,10+
InChIKeyJHNBDURZXVATDH-AOOOYVTPSA-N
XLogP2.76
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]quinolin-4-yl]acetamide?
The IUPAC name of 2-[2,6-dichloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]quinolin-4-yl]acetamide (CID 139896184) is 2-[2,6-dichloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]quinolin-4-yl]acetamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]quinolin-4-yl]acetamide?
The canonical SMILES for 2-[2,6-dichloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]quinolin-4-yl]acetamide is C[C@@H]1CN(c2c(Cl)nc3ccc(Cl)cc3c2CC(N)=O)C[C@H](C)N1.
What is the InChIKey of 2-[2,6-dichloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]quinolin-4-yl]acetamide?
The InChIKey is JHNBDURZXVATDH-AOOOYVTPSA-N. The full InChI is InChI=1S/C17H20Cl2N4O/c1-9-7-23(8-10(2)21-9)16-13(6-15(20)24)12-5-11(18)3-4-14(12)22-17(16)19/h3-5,9-10,21H,6-8H2,1-2H3,(H2,20,24)/t9-,10+.
What are the key properties of 2-[2,6-dichloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]quinolin-4-yl]acetamide?
2-[2,6-dichloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]quinolin-4-yl]acetamide has a molecular weight of 367.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]quinolin-4-yl]acetamide is sourced from PubChem (CID 139896184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).