(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanone

C24H27Cl2N3O — CID 71661222

IUPAC(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanone
SMILESO=C([C@@H]1CCCCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIInChI=1S/C24H27Cl2N3O/c25-18-8-11-20(26)17(15-18)16-27-12-4-3-7-23(27)24(30)29-14-13-28(19-9-10-19)21-5-1-2-6-22(21)29/h1-2,5-6,8,11,15,19,23H,3-4,7,9-10,12-14,16H2/t23-/m0/s1
InChIKeyZMUHSHIXPFSFMB-QHCPKHFHSA-N
MW444.41 g/mol
LogP5.36
Rot. Bonds4

About (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanone

(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanone (PubChem CID 71661222) has the molecular formula C24H27Cl2N3O and a molecular weight of 444.41 g/mol. Its IUPAC name is (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanone
PubChem CID71661222
Molecular FormulaC24H27Cl2N3O
Molecular Weight444.41 g/mol
Exact Mass443.15
IUPAC Name(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanone
SMILESO=C([C@@H]1CCCCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIInChI=1S/C24H27Cl2N3O/c25-18-8-11-20(26)17(15-18)16-27-12-4-3-7-23(27)24(30)29-14-13-28(19-9-10-19)21-5-1-2-6-22(21)29/h1-2,5-6,8,11,15,19,23H,3-4,7,9-10,12-14,16H2/t23-/m0/s1
InChIKeyZMUHSHIXPFSFMB-QHCPKHFHSA-N
XLogP5.36
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanone?
The IUPAC name of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanone (CID 71661222) is (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanone.
What is the SMILES notation for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanone?
The canonical SMILES for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanone is O=C([C@@H]1CCCCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21.
What is the InChIKey of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanone?
The InChIKey is ZMUHSHIXPFSFMB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27Cl2N3O/c25-18-8-11-20(26)17(15-18)16-27-12-4-3-7-23(27)24(30)29-14-13-28(19-9-10-19)21-5-1-2-6-22(21)29/h1-2,5-6,8,11,15,19,23H,3-4,7,9-10,12-14,16H2/t23-/m0/s1.
What are the key properties of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanone?
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanone has a molecular weight of 444.41 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanone is sourced from PubChem (CID 71661222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).