2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-propan-2-yloxypropyl)acetamide

About 2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-propan-2-yloxypropyl)acetamide

2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 95074717) has the molecular formula C24H36N4O5S and a molecular weight of 492.64 g/mol. Its IUPAC name is 2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

Compound Name	2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-propan-2-yloxypropyl)acetamide
PubChem CID	95074717
Molecular Formula	C24H36N4O5S
Molecular Weight	492.64 g/mol
Exact Mass	492.24
IUPAC Name	2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-propan-2-yloxypropyl)acetamide
SMILES	CC(C)OCCCNC(=O)CN1C(=O)[C@H]2CCCCN2c2ccc(S(=O)(=O)N3CCCC3)cc21
InChI	InChI=1S/C24H36N4O5S/c1-18(2)33-15-7-11-25-23(29)17-28-22-16-19(34(31,32)26-12-5-6-13-26)9-10-20(22)27-14-4-3-8-21(27)24(28)30/h9-10,16,18,21H,3-8,11-15,17H2,1-2H3,(H,25,29)/t21-/m1/s1
InChIKey	PUOFQJPPZTZBOK-OAQYLSRUSA-N
XLogP	2.11
TPSA	99.26 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-propan-2-yloxypropyl)acetamide?

The IUPAC name of 2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-propan-2-yloxypropyl)acetamide (CID 95074717) is 2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-propan-2-yloxypropyl)acetamide.

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

The canonical SMILES for 2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-propan-2-yloxypropyl)acetamide is CC(C)OCCCNC(=O)CN1C(=O)[C@H]2CCCCN2c2ccc(S(=O)(=O)N3CCCC3)cc21.

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

The InChIKey is PUOFQJPPZTZBOK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H36N4O5S/c1-18(2)33-15-7-11-25-23(29)17-28-22-16-19(34(31,32)26-12-5-6-13-26)9-10-20(22)27-14-4-3-8-21(27)24(28)30/h9-10,16,18,21H,3-8,11-15,17H2,1-2H3,(H,25,29)/t21-/m1/s1.

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

2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 492.64 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 95074717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).