(1S,4S,9E,12R)-4-benzyl-14-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione

C30H37N5O5 — CID 155989452

About (1S,4S,9E,12R)-4-benzyl-14-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione

(1S,4S,9E,12R)-4-benzyl-14-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (PubChem CID 155989452) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is (1S,4S,9E,12R)-4-benzyl-14-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione.

Molecular Properties

• Compound Name: (1S,4S,9E,12R)-4-benzyl-14-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• PubChem CID: 155989452
• Molecular Formula: C30H37N5O5
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.28
• IUPAC Name: (1S,4S,9E,12R)-4-benzyl-14-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• SMILES: Cc1cc(C(=O)N2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(C/C=C/C[C@@H]3C2)CCOCC4)nc(=O)[nH]1
• InChI: InChI=1S/C30H37N5O5/c1-20-17-25(34-29(39)31-20)27(37)35-14-10-23-22(19-35)9-5-6-11-30(12-15-40-16-13-30)28(38)33-24(26(36)32-23)18-21-7-3-2-4-8-21/h2-8,17,22-24H,9-16,18-19H2,1H3,(H,32,36)(H,33,38)(H,31,34,39)/b6-5+/t22-,23+,24+/m1/s1
• InChIKey: XRQDGFGQVYSLPT-LGLQVUKTSA-N
• XLogP: 1.90
• TPSA: 133.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,9E,12R)-4-benzyl-14-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

The IUPAC name of (1S,4S,9E,12R)-4-benzyl-14-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (CID 155989452) is (1S,4S,9E,12R)-4-benzyl-14-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione.

What is the SMILES notation for (1S,4S,9E,12R)-4-benzyl-14-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

The canonical SMILES for (1S,4S,9E,12R)-4-benzyl-14-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is Cc1cc(C(=O)N2CC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)C4(C/C=C/C[C@@H]3C2)CCOCC4)nc(=O)[nH]1.

What is the InChIKey of (1S,4S,9E,12R)-4-benzyl-14-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

The InChIKey is XRQDGFGQVYSLPT-LGLQVUKTSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-20-17-25(34-29(39)31-20)27(37)35-14-10-23-22(19-35)9-5-6-11-30(12-15-40-16-13-30)28(38)33-24(26(36)32-23)18-21-7-3-2-4-8-21/h2-8,17,22-24H,9-16,18-19H2,1H3,(H,32,36)(H,33,38)(H,31,34,39)/b6-5+/t22-,23+,24+/m1/s1.

What are the key properties of (1S,4S,9E,12R)-4-benzyl-14-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?

(1S,4S,9E,12R)-4-benzyl-14-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione has a molecular weight of 547.66 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,9E,12R)-4-benzyl-14-(6-methyl-2-oxo-1H-pyrimidine-4-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is sourced from PubChem (CID 155989452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).