(1R,4R,12S)-4-benzyl-14-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione

C37H49N5O5 — CID 171147645

About (1R,4R,12S)-4-benzyl-14-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione

(1R,4R,12S)-4-benzyl-14-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (PubChem CID 171147645) has the molecular formula C37H49N5O5 and a molecular weight of 643.83 g/mol. Its IUPAC name is (1R,4R,12S)-4-benzyl-14-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione.

Molecular Properties

• Compound Name: (1R,4R,12S)-4-benzyl-14-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• PubChem CID: 171147645
• Molecular Formula: C37H49N5O5
• Molecular Weight: 643.83 g/mol
• Exact Mass: 643.37
• IUPAC Name: (1R,4R,12S)-4-benzyl-14-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• SMILES: COc1ccccc1N1CCN(C(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)CC1
• InChI: InChI=1S/C37H49N5O5/c1-46-33-13-6-5-12-32(33)41-19-21-42(22-20-41)34(43)27-40-18-14-30-29(26-40)11-7-8-15-37(16-23-47-24-17-37)36(45)39-31(35(44)38-30)25-28-9-3-2-4-10-28/h2-10,12-13,29-31H,11,14-27H2,1H3,(H,38,44)(H,39,45)/t29-,30+,31+/m0/s1
• InChIKey: MKDJNLNELDFJEB-OJDZSJEKSA-N
• XLogP: 3.02
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.83
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,12S)-4-benzyl-14-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

The IUPAC name of (1R,4R,12S)-4-benzyl-14-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (CID 171147645) is (1R,4R,12S)-4-benzyl-14-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione.

What is the SMILES notation for (1R,4R,12S)-4-benzyl-14-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

The canonical SMILES for (1R,4R,12S)-4-benzyl-14-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is COc1ccccc1N1CCN(C(=O)CN2CC[C@H]3NC(=O)[C@@H](Cc4ccccc4)NC(=O)C4(CC=CC[C@H]3C2)CCOCC4)CC1.

What is the InChIKey of (1R,4R,12S)-4-benzyl-14-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

The InChIKey is MKDJNLNELDFJEB-OJDZSJEKSA-N. The full InChI is InChI=1S/C37H49N5O5/c1-46-33-13-6-5-12-32(33)41-19-21-42(22-20-41)34(43)27-40-18-14-30-29(26-40)11-7-8-15-37(16-23-47-24-17-37)36(45)39-31(35(44)38-30)25-28-9-3-2-4-10-28/h2-10,12-13,29-31H,11,14-27H2,1H3,(H,38,44)(H,39,45)/t29-,30+,31+/m0/s1.

What are the key properties of (1R,4R,12S)-4-benzyl-14-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

(1R,4R,12S)-4-benzyl-14-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione has a molecular weight of 643.83 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,12S)-4-benzyl-14-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is sourced from PubChem (CID 171147645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).