1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone

C26H30N4O3 — CID 118078887

IUPAC1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C26H30N4O3/c1-17-16-29(26(33)21-7-8-21)24-15-22(9-10-23(24)30(17)18(2)31)19-3-5-20(6-4-19)25(32)28-13-11-27-12-14-28/h3-6,9-10,15,17,21,27H,7-8,11-14,16H2,1-2H3/t17-/m0/s1
InChIKeyQKBAGTPAMDGHFQ-KRWDZBQOSA-N
MW446.55 g/mol
LogP2.90
Rot. Bonds3

About 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118078887) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID118078887
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C26H30N4O3/c1-17-16-29(26(33)21-7-8-21)24-15-22(9-10-23(24)30(17)18(2)31)19-3-5-20(6-4-19)25(32)28-13-11-27-12-14-28/h3-6,9-10,15,17,21,27H,7-8,11-14,16H2,1-2H3/t17-/m0/s1
InChIKeyQKBAGTPAMDGHFQ-KRWDZBQOSA-N
XLogP2.90
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118078887) is 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)cc2N(C(=O)C2CC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is QKBAGTPAMDGHFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-17-16-29(26(33)21-7-8-21)24-15-22(9-10-23(24)30(17)18(2)31)19-3-5-20(6-4-19)25(32)28-13-11-27-12-14-28/h3-6,9-10,15,17,21,27H,7-8,11-14,16H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 446.55 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118078887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).