(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethyl-N-quinoxalin-2-ylpiperazine-1-carboxamide

C22H21ClN6O — CID 123989627

IUPAC(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethyl-N-quinoxalin-2-ylpiperazine-1-carboxamide
SMILES[C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Nc3cnc4ccccc4n3)C[C@@H]2C)cc1Cl
InChIInChI=1S/C22H21ClN6O/c1-14-13-29(15(2)12-28(14)16-8-9-18(24-3)17(23)10-16)22(30)27-21-11-25-19-6-4-5-7-20(19)26-21/h4-11,14-15H,12-13H2,1-2H3,(H,26,27,30)/t14-,15+/m0/s1
InChIKeyMLAYMAXIUBGMQU-LSDHHAIUSA-N
MW420.90 g/mol
LogP4.97
Rot. Bonds2

About (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethyl-N-quinoxalin-2-ylpiperazine-1-carboxamide

(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethyl-N-quinoxalin-2-ylpiperazine-1-carboxamide (PubChem CID 123989627) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethyl-N-quinoxalin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethyl-N-quinoxalin-2-ylpiperazine-1-carboxamide
PubChem CID123989627
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethyl-N-quinoxalin-2-ylpiperazine-1-carboxamide
SMILES[C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Nc3cnc4ccccc4n3)C[C@@H]2C)cc1Cl
InChIInChI=1S/C22H21ClN6O/c1-14-13-29(15(2)12-28(14)16-8-9-18(24-3)17(23)10-16)22(30)27-21-11-25-19-6-4-5-7-20(19)26-21/h4-11,14-15H,12-13H2,1-2H3,(H,26,27,30)/t14-,15+/m0/s1
InChIKeyMLAYMAXIUBGMQU-LSDHHAIUSA-N
XLogP4.97
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethyl-N-quinoxalin-2-ylpiperazine-1-carboxamide?
The IUPAC name of (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethyl-N-quinoxalin-2-ylpiperazine-1-carboxamide (CID 123989627) is (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethyl-N-quinoxalin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethyl-N-quinoxalin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethyl-N-quinoxalin-2-ylpiperazine-1-carboxamide is [C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Nc3cnc4ccccc4n3)C[C@@H]2C)cc1Cl.
What is the InChIKey of (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethyl-N-quinoxalin-2-ylpiperazine-1-carboxamide?
The InChIKey is MLAYMAXIUBGMQU-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-14-13-29(15(2)12-28(14)16-8-9-18(24-3)17(23)10-16)22(30)27-21-11-25-19-6-4-5-7-20(19)26-21/h4-11,14-15H,12-13H2,1-2H3,(H,26,27,30)/t14-,15+/m0/s1.
What are the key properties of (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethyl-N-quinoxalin-2-ylpiperazine-1-carboxamide?
(2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethyl-N-quinoxalin-2-ylpiperazine-1-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethyl-N-quinoxalin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 123989627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).