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

C35H45N5O6 — CID 171147670

About (1S,4R,12R)-4-benzyl-14-[2-[4-(furan-2-carbonyl)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-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (PubChem CID 171147670) has the molecular formula C35H45N5O6 and a molecular weight of 631.77 g/mol. Its IUPAC name is (1S,4R,12R)-4-benzyl-14-[2-[4-(furan-2-carbonyl)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-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• PubChem CID: 171147670
• Molecular Formula: C35H45N5O6
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.34
• IUPAC Name: (1S,4R,12R)-4-benzyl-14-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• SMILES: O=C1N[C@H]2CCN(CC(=O)N3CCN(C(=O)c4ccco4)CC3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C35H45N5O6/c41-31(39-16-18-40(19-17-39)33(43)30-10-6-20-46-30)25-38-15-11-28-27(24-38)9-4-5-12-35(13-21-45-22-14-35)34(44)37-29(32(42)36-28)23-26-7-2-1-3-8-26/h1-8,10,20,27-29H,9,11-19,21-25H2,(H,36,42)(H,37,44)/t27-,28+,29-/m1/s1
• InChIKey: GETRMYOPHRWPOA-SSBOKUKZSA-N
• XLogP: 2.24
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	2.24
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 (1S,4R,12R)-4-benzyl-14-[2-[4-(furan-2-carbonyl)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-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (CID 171147670) is (1S,4R,12R)-4-benzyl-14-[2-[4-(furan-2-carbonyl)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-(furan-2-carbonyl)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-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is O=C1N[C@H]2CCN(CC(=O)N3CCN(C(=O)c4ccco4)CC3)C[C@H]2CC=CCC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1.

What is the InChIKey of (1S,4R,12R)-4-benzyl-14-[2-[4-(furan-2-carbonyl)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 GETRMYOPHRWPOA-SSBOKUKZSA-N. The full InChI is InChI=1S/C35H45N5O6/c41-31(39-16-18-40(19-17-39)33(43)30-10-6-20-46-30)25-38-15-11-28-27(24-38)9-4-5-12-35(13-21-45-22-14-35)34(44)37-29(32(42)36-28)23-26-7-2-1-3-8-26/h1-8,10,20,27-29H,9,11-19,21-25H2,(H,36,42)(H,37,44)/t27-,28+,29-/m1/s1.

What are the key properties of (1S,4R,12R)-4-benzyl-14-[2-[4-(furan-2-carbonyl)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-(furan-2-carbonyl)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 631.77 g/mol, XLogP of 2.24, 5 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-(furan-2-carbonyl)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 171147670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).