[2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium

C28H26Cl2N5O2+ — CID 163491843

IUPAC[2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium
SMILESO=C(NCCN1CCCC1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3cnc4ccccc4n3)c2)c([ClH+])c1
InChIInChI=1S/C28H25Cl2N5O2/c29-22-10-8-19(16-21(22)26-17-32-24-5-1-2-6-25(24)34-26)33-28(37)20-9-7-18(15-23(20)30)27(36)31-11-14-35-12-3-4-13-35/h1-2,5-10,15-17,30H,3-4,11-14H2,(H-,31,33,36,37)/p+1
InChIKeyCNHQXXZWUBIKPN-UHFFFAOYSA-O
MW535.46 g/mol
LogP4.72
Rot. Bonds7

About [2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium

[2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium (PubChem CID 163491843) has the molecular formula C28H26Cl2N5O2+ and a molecular weight of 535.46 g/mol. Its IUPAC name is [2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium.

Molecular Properties

Compound Name[2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium
PubChem CID163491843
Molecular FormulaC28H26Cl2N5O2+
Molecular Weight535.46 g/mol
Exact Mass534.15
IUPAC Name[2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium
SMILESO=C(NCCN1CCCC1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3cnc4ccccc4n3)c2)c([ClH+])c1
InChIInChI=1S/C28H25Cl2N5O2/c29-22-10-8-19(16-21(22)26-17-32-24-5-1-2-6-25(24)34-26)33-28(37)20-9-7-18(15-23(20)30)27(36)31-11-14-35-12-3-4-13-35/h1-2,5-10,15-17,30H,3-4,11-14H2,(H-,31,33,36,37)/p+1
InChIKeyCNHQXXZWUBIKPN-UHFFFAOYSA-O
XLogP4.72
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.46
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide
CID 144620837
2-chloro-4-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide
CID 11852114
2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(methylsulfonylmethyl)benzamide
CID 59826557
2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90023188
4-chloro-3-(4-pyridin-2-ylphenyl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 90962718
N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(2-methoxyethylsulfamoyl)benzamide
CID 59826546
N-(4-chloro-3-quinoxalin-2-ylphenyl)-6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carboxamide
CID 59826576
N-(4-chloro-3-quinoxalin-2-ylphenyl)-6-(2,6-dimethylmorpholin-4-yl)pyridine-3-carboxamide
CID 59826586
N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 59826588
2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-[2-[(2S)-oxolan-2-yl]ethyl]benzene-1,4-dicarboxamide
CID 170123871
2-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
CID 2941366
3-amino-N-phenyl-6-[4-(2-piperidin-1-ylethylcarbamoyl)phenyl]pyrazine-2-carboxamide;molecular hydrogen
CID 160987828

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium?
The IUPAC name of [2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium (CID 163491843) is [2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium.
What is the SMILES notation for [2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium?
The canonical SMILES for [2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium is O=C(NCCN1CCCC1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3cnc4ccccc4n3)c2)c([ClH+])c1.
What is the InChIKey of [2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium?
The InChIKey is CNHQXXZWUBIKPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25Cl2N5O2/c29-22-10-8-19(16-21(22)26-17-32-24-5-1-2-6-25(24)34-26)33-28(37)20-9-7-18(15-23(20)30)27(36)31-11-14-35-12-3-4-13-35/h1-2,5-10,15-17,30H,3-4,11-14H2,(H-,31,33,36,37)/p+1.
What are the key properties of [2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium?
[2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium has a molecular weight of 535.46 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chloro-3-quinoxalin-2-ylphenyl)carbamoyl]-5-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]chloranium is sourced from PubChem (CID 163491843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).