8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one

C28H33ClN4O2 — CID 135372994

IUPAC8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one
SMILESNCCCOc1ccc2c(c1)n1cccc1c(=O)n2CCCN1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H33ClN4O2/c29-23-7-5-21(6-8-23)22-11-17-31(18-12-22)14-3-16-33-25-10-9-24(35-19-2-13-30)20-27(25)32-15-1-4-26(32)28(33)34/h1,4-10,15,20,22H,2-3,11-14,16-19,30H2
InChIKeyYTPURDJGKBYYPN-UHFFFAOYSA-N
MW493.05 g/mol
LogP4.90
Rot. Bonds9

About 8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one

8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one (PubChem CID 135372994) has the molecular formula C28H33ClN4O2 and a molecular weight of 493.05 g/mol. Its IUPAC name is 8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one.

Molecular Properties

Compound Name8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one
PubChem CID135372994
Molecular FormulaC28H33ClN4O2
Molecular Weight493.05 g/mol
Exact Mass492.23
IUPAC Name8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one
SMILESNCCCOc1ccc2c(c1)n1cccc1c(=O)n2CCCN1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H33ClN4O2/c29-23-7-5-21(6-8-23)22-11-17-31(18-12-22)14-3-16-33-25-10-9-24(35-19-2-13-30)20-27(25)32-15-1-4-26(32)28(33)34/h1,4-10,15,20,22H,2-3,11-14,16-19,30H2
InChIKeyYTPURDJGKBYYPN-UHFFFAOYSA-N
XLogP4.90
TPSA64.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one?
The IUPAC name of 8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one (CID 135372994) is 8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one.
What is the SMILES notation for 8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one?
The canonical SMILES for 8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one is NCCCOc1ccc2c(c1)n1cccc1c(=O)n2CCCN1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one?
The InChIKey is YTPURDJGKBYYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O2/c29-23-7-5-21(6-8-23)22-11-17-31(18-12-22)14-3-16-33-25-10-9-24(35-19-2-13-30)20-27(25)32-15-1-4-26(32)28(33)34/h1,4-10,15,20,22H,2-3,11-14,16-19,30H2.
What are the key properties of 8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one?
8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one has a molecular weight of 493.05 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopropoxy)-5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one is sourced from PubChem (CID 135372994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).