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

C24H27Cl2N3O — CID 118093441

IUPAC(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-2-methylpyrrolidin-2-yl]methanone
SMILESC[C@@]1(C(=O)N2CCN(C3CC3)c3ccccc32)CCCN1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C24H27Cl2N3O/c1-24(11-4-12-27(24)16-17-15-18(25)7-10-20(17)26)23(30)29-14-13-28(19-8-9-19)21-5-2-3-6-22(21)29/h2-3,5-7,10,15,19H,4,8-9,11-14,16H2,1H3/t24-/m0/s1
InChIKeyLJNFWDPBUUUGBL-DEOSSOPVSA-N
MW444.41 g/mol
LogP5.36
Rot. Bonds4

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

(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-2-methylpyrrolidin-2-yl]methanone (PubChem CID 118093441) 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]-2-methylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-2-methylpyrrolidin-2-yl]methanone
PubChem CID118093441
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]-2-methylpyrrolidin-2-yl]methanone
SMILESC[C@@]1(C(=O)N2CCN(C3CC3)c3ccccc32)CCCN1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C24H27Cl2N3O/c1-24(11-4-12-27(24)16-17-15-18(25)7-10-20(17)26)23(30)29-14-13-28(19-8-9-19)21-5-2-3-6-22(21)29/h2-3,5-7,10,15,19H,4,8-9,11-14,16H2,1H3/t24-/m0/s1
InChIKeyLJNFWDPBUUUGBL-DEOSSOPVSA-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]-2-methylpyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-2-methylpyrrolidin-2-yl]methanone (CID 118093441) is (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-2-methylpyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-2-methylpyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-2-methylpyrrolidin-2-yl]methanone is C[C@@]1(C(=O)N2CCN(C3CC3)c3ccccc32)CCCN1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-2-methylpyrrolidin-2-yl]methanone?
The InChIKey is LJNFWDPBUUUGBL-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27Cl2N3O/c1-24(11-4-12-27(24)16-17-15-18(25)7-10-20(17)26)23(30)29-14-13-28(19-8-9-19)21-5-2-3-6-22(21)29/h2-3,5-7,10,15,19H,4,8-9,11-14,16H2,1H3/t24-/m0/s1.
What are the key properties of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-2-methylpyrrolidin-2-yl]methanone?
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-2-methylpyrrolidin-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]-2-methylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 118093441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).