N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[2-(4-methoxyphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetamide

C30H32N2O5 — CID 171038274

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[2-(4-methoxyphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[2-(4-methoxyphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetamide (PubChem CID 171038274) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[2-(4-methoxyphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[2-(4-methoxyphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetamide
• PubChem CID: 171038274
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[2-(4-methoxyphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetamide
• SMILES: COc1ccc(-c2oc3c(c2CC(=O)NC[C@@H]2CCCN4CCCC[C@H]24)c(=O)oc2ccccc23)cc1
• InChI: InChI=1S/C30H32N2O5/c1-35-21-13-11-19(12-14-21)28-23(27-29(37-28)22-8-2-3-10-25(22)36-30(27)34)17-26(33)31-18-20-7-6-16-32-15-5-4-9-24(20)32/h2-3,8,10-14,20,24H,4-7,9,15-18H2,1H3,(H,31,33)/t20-,24+/m0/s1
• InChIKey: NEHFNJDARFMOGJ-GBXCKJPGSA-N
• XLogP: 5.14
• TPSA: 84.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[2-(4-methoxyphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetamide?

The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[2-(4-methoxyphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetamide (CID 171038274) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[2-(4-methoxyphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetamide.

What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[2-(4-methoxyphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetamide?

The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[2-(4-methoxyphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetamide is COc1ccc(-c2oc3c(c2CC(=O)NC[C@@H]2CCCN4CCCC[C@H]24)c(=O)oc2ccccc23)cc1.

What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[2-(4-methoxyphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetamide?

The InChIKey is NEHFNJDARFMOGJ-GBXCKJPGSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-35-21-13-11-19(12-14-21)28-23(27-29(37-28)22-8-2-3-10-25(22)36-30(27)34)17-26(33)31-18-20-7-6-16-32-15-5-4-9-24(20)32/h2-3,8,10-14,20,24H,4-7,9,15-18H2,1H3,(H,31,33)/t20-,24+/m0/s1.

What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[2-(4-methoxyphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetamide?

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[2-(4-methoxyphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetamide has a molecular weight of 500.60 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[2-(4-methoxyphenyl)-4-oxofuro[3,2-c]chromen-3-yl]acetamide is sourced from PubChem (CID 171038274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).