N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-2-methoxybenzamide

C27H32N4O3 — CID 136806368

About N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-2-methoxybenzamide

N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-2-methoxybenzamide (PubChem CID 136806368) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-2-methoxybenzamide
• PubChem CID: 136806368
• Molecular Formula: C27H32N4O3
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.25
• IUPAC Name: N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)/N=N/c1c(O)n(CN2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c2ccccc12
• InChI: InChI=1S/C27H32N4O3/c1-26(2)13-18-14-27(3,15-26)16-30(18)17-31-21-11-7-5-9-19(21)23(25(31)33)28-29-24(32)20-10-6-8-12-22(20)34-4/h5-12,18,33H,13-17H2,1-4H3/b29-28+/t18-,27+/m0/s1
• InChIKey: CXFPNPYQZJCGSN-JAIJFQQLSA-N
• XLogP: 6.14
• TPSA: 79.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-2-methoxybenzamide?

The IUPAC name of N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-2-methoxybenzamide (CID 136806368) is N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-2-methoxybenzamide.

What is the SMILES notation for N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-2-methoxybenzamide?

The canonical SMILES for N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-2-methoxybenzamide is COc1ccccc1C(=O)/N=N/c1c(O)n(CN2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c2ccccc12.

What is the InChIKey of N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-2-methoxybenzamide?

The InChIKey is CXFPNPYQZJCGSN-JAIJFQQLSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-26(2)13-18-14-27(3,15-26)16-30(18)17-31-21-11-7-5-9-19(21)23(25(31)33)28-29-24(32)20-10-6-8-12-22(20)34-4/h5-12,18,33H,13-17H2,1-4H3/b29-28+/t18-,27+/m0/s1.

What are the key properties of N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-2-methoxybenzamide?

N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-2-methoxybenzamide has a molecular weight of 460.58 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-2-methoxybenzamide is sourced from PubChem (CID 136806368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).