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

C23H25Cl2N3O2 — CID 118093402

IUPAC(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@@H](O)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIInChI=1S/C23H25Cl2N3O2/c24-16-5-8-19(25)15(11-16)13-26-14-18(29)12-22(26)23(30)28-10-9-27(17-6-7-17)20-3-1-2-4-21(20)28/h1-5,8,11,17-18,22,29H,6-7,9-10,12-14H2/t18-,22+/m1/s1
InChIKeyYKOBCNCGERXVSC-GCJKJVERSA-N
MW446.38 g/mol
LogP3.94
Rot. Bonds4

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

(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methanone (PubChem CID 118093402) has the molecular formula C23H25Cl2N3O2 and a molecular weight of 446.38 g/mol. Its IUPAC name is (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methanone
PubChem CID118093402
Molecular FormulaC23H25Cl2N3O2
Molecular Weight446.38 g/mol
Exact Mass445.13
IUPAC Name(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@@H](O)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIInChI=1S/C23H25Cl2N3O2/c24-16-5-8-19(25)15(11-16)13-26-14-18(29)12-22(26)23(30)28-10-9-27(17-6-7-17)20-3-1-2-4-21(20)28/h1-5,8,11,17-18,22,29H,6-7,9-10,12-14H2/t18-,22+/m1/s1
InChIKeyYKOBCNCGERXVSC-GCJKJVERSA-N
XLogP3.94
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methanone (CID 118093402) is (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@@H](O)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21.
What is the InChIKey of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methanone?
The InChIKey is YKOBCNCGERXVSC-GCJKJVERSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2/c24-16-5-8-19(25)15(11-16)13-26-14-18(29)12-22(26)23(30)28-10-9-27(17-6-7-17)20-3-1-2-4-21(20)28/h1-5,8,11,17-18,22,29H,6-7,9-10,12-14H2/t18-,22+/m1/s1.
What are the key properties of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methanone?
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methanone has a molecular weight of 446.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-2-yl]methanone is sourced from PubChem (CID 118093402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).