3-[6-[2-[7-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-oxido-3-oxo-5,7,8,9-tetrahydro-1H-pyrrolo[3,4-h][2]benzazepin-2-ium-2-yl]piperidine-2,6-dione

C48H53N5O6 — CID 164923266

About 3-[6-[2-[7-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-oxido-3-oxo-5,7,8,9-tetrahydro-1H-pyrrolo[3,4-h][2]benzazepin-2-ium-2-yl]piperidine-2,6-dione

3-[6-[2-[7-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-oxido-3-oxo-5,7,8,9-tetrahydro-1H-pyrrolo[3,4-h][2]benzazepin-2-ium-2-yl]piperidine-2,6-dione (PubChem CID 164923266) has the molecular formula C48H53N5O6 and a molecular weight of 795.98 g/mol. Its IUPAC name is 3-[6-[2-[7-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-oxido-3-oxo-5,7,8,9-tetrahydro-1H-pyrrolo[3,4-h][2]benzazepin-2-ium-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[7-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-oxido-3-oxo-5,7,8,9-tetrahydro-1H-pyrrolo[3,4-h][2]benzazepin-2-ium-2-yl]piperidine-2,6-dione
• PubChem CID: 164923266
• Molecular Formula: C48H53N5O6
• Molecular Weight: 795.98 g/mol
• Exact Mass: 795.40
• IUPAC Name: 3-[6-[2-[7-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-oxido-3-oxo-5,7,8,9-tetrahydro-1H-pyrrolo[3,4-h][2]benzazepin-2-ium-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC([N+]2([O-])Cc3cc4c(cc3C2=O)CN(CC(=O)N2CC3(CCN(c5ccc(C6c7ccc(O)cc7CC[C@@H]6C6C=CC=CC6)cc5)CC3)C2)CCC4)C(=O)N1
• InChI: InChI=1S/C48H53N5O6/c54-38-13-15-40-34(24-38)10-14-39(31-5-2-1-3-6-31)45(40)32-8-11-37(12-9-32)51-21-18-48(19-22-51)29-52(30-48)44(56)27-50-20-4-7-33-23-36-28-53(59,42-16-17-43(55)49-46(42)57)47(58)41(36)25-35(33)26-50/h1-3,5,8-9,11-13,15,23-25,31,39,42,45,54H,4,6-7,10,14,16-22,26-30H2,(H,49,55,57)/t31?,39-,42?,45?,53?/m1/s1
• InChIKey: WTSPIGOALACHKA-KWXJFLMESA-N
• XLogP: 5.87
• TPSA: 133.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.98
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[7-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-oxido-3-oxo-5,7,8,9-tetrahydro-1H-pyrrolo[3,4-h][2]benzazepin-2-ium-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[7-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-oxido-3-oxo-5,7,8,9-tetrahydro-1H-pyrrolo[3,4-h][2]benzazepin-2-ium-2-yl]piperidine-2,6-dione (CID 164923266) is 3-[6-[2-[7-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-oxido-3-oxo-5,7,8,9-tetrahydro-1H-pyrrolo[3,4-h][2]benzazepin-2-ium-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[7-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-oxido-3-oxo-5,7,8,9-tetrahydro-1H-pyrrolo[3,4-h][2]benzazepin-2-ium-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[7-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-oxido-3-oxo-5,7,8,9-tetrahydro-1H-pyrrolo[3,4-h][2]benzazepin-2-ium-2-yl]piperidine-2,6-dione is O=C1CCC([N+]2([O-])Cc3cc4c(cc3C2=O)CN(CC(=O)N2CC3(CCN(c5ccc(C6c7ccc(O)cc7CC[C@@H]6C6C=CC=CC6)cc5)CC3)C2)CCC4)C(=O)N1.

What is the InChIKey of 3-[6-[2-[7-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-oxido-3-oxo-5,7,8,9-tetrahydro-1H-pyrrolo[3,4-h][2]benzazepin-2-ium-2-yl]piperidine-2,6-dione?

The InChIKey is WTSPIGOALACHKA-KWXJFLMESA-N. The full InChI is InChI=1S/C48H53N5O6/c54-38-13-15-40-34(24-38)10-14-39(31-5-2-1-3-6-31)45(40)32-8-11-37(12-9-32)51-21-18-48(19-22-51)29-52(30-48)44(56)27-50-20-4-7-33-23-36-28-53(59,42-16-17-43(55)49-46(42)57)47(58)41(36)25-35(33)26-50/h1-3,5,8-9,11-13,15,23-25,31,39,42,45,54H,4,6-7,10,14,16-22,26-30H2,(H,49,55,57)/t31?,39-,42?,45?,53?/m1/s1.

What are the key properties of 3-[6-[2-[7-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-oxido-3-oxo-5,7,8,9-tetrahydro-1H-pyrrolo[3,4-h][2]benzazepin-2-ium-2-yl]piperidine-2,6-dione?

3-[6-[2-[7-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-oxido-3-oxo-5,7,8,9-tetrahydro-1H-pyrrolo[3,4-h][2]benzazepin-2-ium-2-yl]piperidine-2,6-dione has a molecular weight of 795.98 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[7-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-oxoethyl]-2-oxido-3-oxo-5,7,8,9-tetrahydro-1H-pyrrolo[3,4-h][2]benzazepin-2-ium-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164923266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).