(1S,4R,12R)-4-benzyl-14-[2-[4-(4-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 171147647

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

(1S,4R,12R)-4-benzyl-14-[2-[4-(4-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 171147647) has the molecular formula C37H49N5O5 and a molecular weight of 643.83 g/mol. Its IUPAC name is (1S,4R,12R)-4-benzyl-14-[2-[4-(4-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: (1S,4R,12R)-4-benzyl-14-[2-[4-(4-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: 171147647
• Molecular Formula: C37H49N5O5
• Molecular Weight: 643.83 g/mol
• Exact Mass: 643.37
• IUPAC Name: (1S,4R,12R)-4-benzyl-14-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• SMILES: COc1ccc(N2CCN(C(=O)CN3CC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)C5(CC=CC[C@@H]4C3)CCOCC5)CC2)cc1
• InChI: InChI=1S/C37H49N5O5/c1-46-31-12-10-30(11-13-31)41-19-21-42(22-20-41)34(43)27-40-18-14-32-29(26-40)9-5-6-15-37(16-23-47-24-17-37)36(45)39-33(35(44)38-32)25-28-7-3-2-4-8-28/h2-8,10-13,29,32-33H,9,14-27H2,1H3,(H,38,44)(H,39,45)/t29-,32+,33-/m1/s1
• InChIKey: VOHRXPOVLHIOQP-KINHPLIHSA-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,12R)-4-benzyl-14-[2-[4-(4-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 (1S,4R,12R)-4-benzyl-14-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (CID 171147647) is (1S,4R,12R)-4-benzyl-14-[2-[4-(4-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 (1S,4R,12R)-4-benzyl-14-[2-[4-(4-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 (1S,4R,12R)-4-benzyl-14-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is COc1ccc(N2CCN(C(=O)CN3CC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)C5(CC=CC[C@@H]4C3)CCOCC5)CC2)cc1.

What is the InChIKey of (1S,4R,12R)-4-benzyl-14-[2-[4-(4-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 VOHRXPOVLHIOQP-KINHPLIHSA-N. The full InChI is InChI=1S/C37H49N5O5/c1-46-31-12-10-30(11-13-31)41-19-21-42(22-20-41)34(43)27-40-18-14-32-29(26-40)9-5-6-15-37(16-23-47-24-17-37)36(45)39-33(35(44)38-32)25-28-7-3-2-4-8-28/h2-8,10-13,29,32-33H,9,14-27H2,1H3,(H,38,44)(H,39,45)/t29-,32+,33-/m1/s1.

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

(1S,4R,12R)-4-benzyl-14-[2-[4-(4-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 (1S,4R,12R)-4-benzyl-14-[2-[4-(4-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 171147647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).