2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-phenylpropyl)acetamide

About 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-phenylpropyl)acetamide

2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 93060147) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name	2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-phenylpropyl)acetamide
PubChem CID	93060147
Molecular Formula	C29H36N4O3
Molecular Weight	488.63 g/mol
Exact Mass	488.28
IUPAC Name	2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-phenylpropyl)acetamide
SMILES	O=C(CN1C(=O)[C@H]2CCCCN2c2ccc(C(=O)N3CCCCC3)cc21)NCCCc1ccccc1
InChI	InChI=1S/C29H36N4O3/c34-27(30-16-9-12-22-10-3-1-4-11-22)21-33-26-20-23(28(35)31-17-6-2-7-18-31)14-15-24(26)32-19-8-5-13-25(32)29(33)36/h1,3-4,10-11,14-15,20,25H,2,5-9,12-13,16-19,21H2,(H,30,34)/t25-/m1/s1
InChIKey	JZFIZQBRJFXXOR-RUZDIDTESA-N
XLogP	3.77
TPSA	72.96 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-phenylpropyl)acetamide?

The IUPAC name of 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-phenylpropyl)acetamide (CID 93060147) is 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-phenylpropyl)acetamide.

What is the SMILES notation for 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-phenylpropyl)acetamide?

The canonical SMILES for 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-phenylpropyl)acetamide is O=C(CN1C(=O)[C@H]2CCCCN2c2ccc(C(=O)N3CCCCC3)cc21)NCCCc1ccccc1.

What is the InChIKey of 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-phenylpropyl)acetamide?

The InChIKey is JZFIZQBRJFXXOR-RUZDIDTESA-N. The full InChI is InChI=1S/C29H36N4O3/c34-27(30-16-9-12-22-10-3-1-4-11-22)21-33-26-20-23(28(35)31-17-6-2-7-18-31)14-15-24(26)32-19-8-5-13-25(32)29(33)36/h1,3-4,10-11,14-15,20,25H,2,5-9,12-13,16-19,21H2,(H,30,34)/t25-/m1/s1.

What are the key properties of 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-phenylpropyl)acetamide?

2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 488.63 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 93060147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).