methyl 2-[3-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxo-1-pyridinyl]acetate

C34H34N4O4 — CID 144564449

About methyl 2-[3-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxo-1-pyridinyl]acetate

methyl 2-[3-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxo-1-pyridinyl]acetate (PubChem CID 144564449) has the molecular formula C34H34N4O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is methyl 2-[3-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxo-1-pyridinyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxo-1-pyridinyl]acetate
• PubChem CID: 144564449
• Molecular Formula: C34H34N4O4
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.26
• IUPAC Name: methyl 2-[3-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxo-1-pyridinyl]acetate
• SMILES: COC(=O)Cn1cccc(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4c3ccccccccc3)c2=O)c1=O
• InChI: InChI=1S/C34H34N4O4/c1-42-31(39)23-36-20-12-17-28(33(36)40)32-34(41)38(30-19-10-9-18-29(30)35-32)27-21-25-15-11-16-26(22-27)37(25)24-13-7-5-3-2-4-6-8-14-24/h2-10,12-14,17-20,25-27H,11,15-16,21-23H2,1H3/b3-2-,4-2-,5-3-,6-4+,7-5+,8-6+,13-7+,14-8-,24-13+,24-14+/t25-,26+,27?
• InChIKey: ZGWQNBBGJASCAF-WIAIYDNXSA-N
• XLogP: 5.29
• TPSA: 86.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxo-1-pyridinyl]acetate?

The IUPAC name of methyl 2-[3-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxo-1-pyridinyl]acetate (CID 144564449) is methyl 2-[3-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxo-1-pyridinyl]acetate.

What is the SMILES notation for methyl 2-[3-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxo-1-pyridinyl]acetate?

The canonical SMILES for methyl 2-[3-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxo-1-pyridinyl]acetate is COC(=O)Cn1cccc(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4c3ccccccccc3)c2=O)c1=O.

What is the InChIKey of methyl 2-[3-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxo-1-pyridinyl]acetate?

The InChIKey is ZGWQNBBGJASCAF-WIAIYDNXSA-N. The full InChI is InChI=1S/C34H34N4O4/c1-42-31(39)23-36-20-12-17-28(33(36)40)32-34(41)38(30-19-10-9-18-29(30)35-32)27-21-25-15-11-16-26(22-27)37(25)24-13-7-5-3-2-4-6-8-14-24/h2-10,12-14,17-20,25-27H,11,15-16,21-23H2,1H3/b3-2-,4-2-,5-3-,6-4+,7-5+,8-6+,13-7+,14-8-,24-13+,24-14+/t25-,26+,27?.

What are the key properties of methyl 2-[3-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxo-1-pyridinyl]acetate?

methyl 2-[3-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxo-1-pyridinyl]acetate has a molecular weight of 562.67 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[4-[(1R,5S)-9-(cyclodecapentaenyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 144564449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).