(1R,4R,9E,12S)-14-[2-(azepan-1-yl)-2-oxoethyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione

C32H46N4O4 — CID 110073900

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

(1R,4R,9E,12S)-14-[2-(azepan-1-yl)-2-oxoethyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (PubChem CID 110073900) has the molecular formula C32H46N4O4 and a molecular weight of 550.74 g/mol. Its IUPAC name is (1R,4R,9E,12S)-14-[2-(azepan-1-yl)-2-oxoethyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione.

Molecular Properties

• Compound Name: (1R,4R,9E,12S)-14-[2-(azepan-1-yl)-2-oxoethyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• PubChem CID: 110073900
• Molecular Formula: C32H46N4O4
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.35
• IUPAC Name: (1R,4R,9E,12S)-14-[2-(azepan-1-yl)-2-oxoethyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
• SMILES: O=C1N[C@@H]2CCN(CC(=O)N3CCCCCC3)C[C@@H]2C/C=C/CC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C32H46N4O4/c37-29(36-17-8-1-2-9-18-36)24-35-19-13-27-26(23-35)12-6-7-14-32(15-20-40-21-16-32)31(39)34-28(30(38)33-27)22-25-10-4-3-5-11-25/h3-7,10-11,26-28H,1-2,8-9,12-24H2,(H,33,38)(H,34,39)/b7-6+/t26-,27+,28+/m0/s1
• InChIKey: VCBTYPPLLLWIES-XLOXDCOTSA-N
• XLogP: 3.07
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,4R,9E,12S)-14-[2-(azepan-1-yl)-2-oxoethyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (CID 110073900) is (1R,4R,9E,12S)-14-[2-(azepan-1-yl)-2-oxoethyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione.

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

The canonical SMILES for (1R,4R,9E,12S)-14-[2-(azepan-1-yl)-2-oxoethyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is O=C1N[C@@H]2CCN(CC(=O)N3CCCCCC3)C[C@@H]2C/C=C/CC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1.

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

The InChIKey is VCBTYPPLLLWIES-XLOXDCOTSA-N. The full InChI is InChI=1S/C32H46N4O4/c37-29(36-17-8-1-2-9-18-36)24-35-19-13-27-26(23-35)12-6-7-14-32(15-20-40-21-16-32)31(39)34-28(30(38)33-27)22-25-10-4-3-5-11-25/h3-7,10-11,26-28H,1-2,8-9,12-24H2,(H,33,38)(H,34,39)/b7-6+/t26-,27+,28+/m0/s1.

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

(1R,4R,9E,12S)-14-[2-(azepan-1-yl)-2-oxoethyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione has a molecular weight of 550.74 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,9E,12S)-14-[2-(azepan-1-yl)-2-oxoethyl]-4-benzylspiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione is sourced from PubChem (CID 110073900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).