(5R)-5-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-8-methoxy-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one

C34H38N4O3 — CID 146257962

About (5R)-5-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-8-methoxy-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one

(5R)-5-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-8-methoxy-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one (PubChem CID 146257962) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is (5R)-5-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-8-methoxy-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-8-methoxy-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one
• PubChem CID: 146257962
• Molecular Formula: C34H38N4O3
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.29
• IUPAC Name: (5R)-5-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-8-methoxy-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one
• SMILES: COc1ccc2c(c1)C[C@H](c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)CCC(=O)N2
• InChI: InChI=1S/C34H38N4O3/c1-22-19-38(20-23(2)41-22)21-25-6-4-24(5-7-25)8-13-32-30-12-9-27(18-33(30)37-36-32)26-10-15-34(39)35-31-14-11-29(40-3)17-28(31)16-26/h4-9,11-14,17-18,22-23,26H,10,15-16,19-21H2,1-3H3,(H,35,39)(H,36,37)/b13-8+/t22-,23+,26-/m1/s1
• InChIKey: PLTVKJGZAPIBRX-HSDMGCLVSA-N
• XLogP: 6.41
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-8-methoxy-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one?

The IUPAC name of (5R)-5-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-8-methoxy-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one (CID 146257962) is (5R)-5-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-8-methoxy-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one.

What is the SMILES notation for (5R)-5-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-8-methoxy-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one?

The canonical SMILES for (5R)-5-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-8-methoxy-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one is COc1ccc2c(c1)C[C@H](c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)CCC(=O)N2.

What is the InChIKey of (5R)-5-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-8-methoxy-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one?

The InChIKey is PLTVKJGZAPIBRX-HSDMGCLVSA-N. The full InChI is InChI=1S/C34H38N4O3/c1-22-19-38(20-23(2)41-22)21-25-6-4-24(5-7-25)8-13-32-30-12-9-27(18-33(30)37-36-32)26-10-15-34(39)35-31-14-11-29(40-3)17-28(31)16-26/h4-9,11-14,17-18,22-23,26H,10,15-16,19-21H2,1-3H3,(H,35,39)(H,36,37)/b13-8+/t22-,23+,26-/m1/s1.

What are the key properties of (5R)-5-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-8-methoxy-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one?

(5R)-5-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-8-methoxy-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one has a molecular weight of 550.70 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-8-methoxy-3,4,5,6-tetrahydro-1H-1-benzazocin-2-one is sourced from PubChem (CID 146257962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).