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

C38H50N4O4 — CID 155989266

IUPAC(1R,4R,9E,12S)-4-benzyl-14-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
SMILESO=C1N[C@@H]2CCN(CC(=O)N3CCC(Cc4ccccc4)CC3)C[C@@H]2C/C=C/CC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1
InChIInChI=1S/C38H50N4O4/c43-35(42-21-14-31(15-22-42)25-29-9-3-1-4-10-29)28-41-20-16-33-32(27-41)13-7-8-17-38(18-23-46-24-19-38)37(45)40-34(36(44)39-33)26-30-11-5-2-6-12-30/h1-12,31-34H,13-28H2,(H,39,44)(H,40,45)/b8-7+/t32-,33+,34+/m0/s1
InChIKeyDQEBWUDLVZKWHA-IPCQSRLGSA-N
MW626.84 g/mol
LogP4.15
Rot. Bonds6

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

(1R,4R,9E,12S)-4-benzyl-14-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (PubChem CID 155989266) has the molecular formula C38H50N4O4 and a molecular weight of 626.84 g/mol. Its IUPAC name is (1R,4R,9E,12S)-4-benzyl-14-[2-(4-benzylpiperidin-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,9E,12S)-4-benzyl-14-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
PubChem CID155989266
Molecular FormulaC38H50N4O4
Molecular Weight626.84 g/mol
Exact Mass626.38
IUPAC Name(1R,4R,9E,12S)-4-benzyl-14-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione
SMILESO=C1N[C@@H]2CCN(CC(=O)N3CCC(Cc4ccccc4)CC3)C[C@@H]2C/C=C/CC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1
InChIInChI=1S/C38H50N4O4/c43-35(42-21-14-31(15-22-42)25-29-9-3-1-4-10-29)28-41-20-16-33-32(27-41)13-7-8-17-38(18-23-46-24-19-38)37(45)40-34(36(44)39-33)26-30-11-5-2-6-12-30/h1-12,31-34H,13-28H2,(H,39,44)(H,40,45)/b8-7+/t32-,33+,34+/m0/s1
InChIKeyDQEBWUDLVZKWHA-IPCQSRLGSA-N
XLogP4.15
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.84
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,9E,12S)-4-benzyl-14-[2-(4-benzylpiperidin-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,9E,12S)-4-benzyl-14-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione (CID 155989266) is (1R,4R,9E,12S)-4-benzyl-14-[2-(4-benzylpiperidin-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,9E,12S)-4-benzyl-14-[2-(4-benzylpiperidin-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,9E,12S)-4-benzyl-14-[2-(4-benzylpiperidin-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)N3CCC(Cc4ccccc4)CC3)C[C@@H]2C/C=C/CC2(CCOCC2)C(=O)N[C@@H]1Cc1ccccc1.
What is the InChIKey of (1R,4R,9E,12S)-4-benzyl-14-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?
The InChIKey is DQEBWUDLVZKWHA-IPCQSRLGSA-N. The full InChI is InChI=1S/C38H50N4O4/c43-35(42-21-14-31(15-22-42)25-29-9-3-1-4-10-29)28-41-20-16-33-32(27-41)13-7-8-17-38(18-23-46-24-19-38)37(45)40-34(36(44)39-33)26-30-11-5-2-6-12-30/h1-12,31-34H,13-28H2,(H,39,44)(H,40,45)/b8-7+/t32-,33+,34+/m0/s1.
What are the key properties of (1R,4R,9E,12S)-4-benzyl-14-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]spiro[2,5,14-triazabicyclo[10.4.0]hexadec-9-ene-7,4'-oxane]-3,6-dione?
(1R,4R,9E,12S)-4-benzyl-14-[2-(4-benzylpiperidin-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 626.84 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,9E,12S)-4-benzyl-14-[2-(4-benzylpiperidin-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 155989266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).