5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one;hydrochloride

C25H27Cl2N3O — CID 138991756

IUPAC5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one;hydrochloride
SMILESCl.O=c1c2cccn2c2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26ClN3O.ClH/c26-21-10-8-19(9-11-21)20-12-17-27(18-13-20)14-4-16-29-23-6-2-1-5-22(23)28-15-3-7-24(28)25(29)30;/h1-3,5-11,15,20H,4,12-14,16-18H2;1H
InChIKeyUAGOSAKAAICKNK-UHFFFAOYSA-N
MW456.42 g/mol
LogP5.60
Rot. Bonds5

About 5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one;hydrochloride

5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one;hydrochloride (PubChem CID 138991756) has the molecular formula C25H27Cl2N3O and a molecular weight of 456.42 g/mol. Its IUPAC name is 5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one;hydrochloride.

Molecular Properties

Compound Name5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one;hydrochloride
PubChem CID138991756
Molecular FormulaC25H27Cl2N3O
Molecular Weight456.42 g/mol
Exact Mass455.15
IUPAC Name5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one;hydrochloride
SMILESCl.O=c1c2cccn2c2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H26ClN3O.ClH/c26-21-10-8-19(9-11-21)20-12-17-27(18-13-20)14-4-16-29-23-6-2-1-5-22(23)28-15-3-7-24(28)25(29)30;/h1-3,5-11,15,20H,4,12-14,16-18H2;1H
InChIKeyUAGOSAKAAICKNK-UHFFFAOYSA-N
XLogP5.60
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one;hydrochloride?
The IUPAC name of 5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one;hydrochloride (CID 138991756) is 5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one;hydrochloride.
What is the SMILES notation for 5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one;hydrochloride?
The canonical SMILES for 5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one;hydrochloride is Cl.O=c1c2cccn2c2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one;hydrochloride?
The InChIKey is UAGOSAKAAICKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O.ClH/c26-21-10-8-19(9-11-21)20-12-17-27(18-13-20)14-4-16-29-23-6-2-1-5-22(23)28-15-3-7-24(28)25(29)30;/h1-3,5-11,15,20H,4,12-14,16-18H2;1H.
What are the key properties of 5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one;hydrochloride?
5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one;hydrochloride has a molecular weight of 456.42 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one;hydrochloride is sourced from PubChem (CID 138991756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).