N-methanimidoyl-N-methyl-5-[3-[5-(2-morpholin-4-ylpropan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide

C31H36F3N5O2 — CID 155449760

About N-methanimidoyl-N-methyl-5-[3-[5-(2-morpholin-4-ylpropan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide

N-methanimidoyl-N-methyl-5-[3-[5-(2-morpholin-4-ylpropan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide (PubChem CID 155449760) has the molecular formula C31H36F3N5O2 and a molecular weight of 567.66 g/mol. Its IUPAC name is N-methanimidoyl-N-methyl-5-[3-[5-(2-morpholin-4-ylpropan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide.

Molecular Properties

• Compound Name: N-methanimidoyl-N-methyl-5-[3-[5-(2-morpholin-4-ylpropan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide
• PubChem CID: 155449760
• Molecular Formula: C31H36F3N5O2
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.28
• IUPAC Name: N-methanimidoyl-N-methyl-5-[3-[5-(2-morpholin-4-ylpropan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide
• SMILES: [H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(C(C)(C)N5CCOCC5)cc4C(F)(F)F)C3=O)c2)CC2(CC2)C1
• InChI: InChI=1S/C31H36F3N5O2/c1-28(2,38-9-11-41-12-10-38)21-14-23-24(25(15-21)31(32,33)34)16-39(26(23)40)22-6-4-5-20(13-22)30(27(36)37(3)19-35)17-29(18-30)7-8-29/h4-6,13-15,19,35-36H,7-12,16-18H2,1-3H3/b35-19+,36-27-
• InChIKey: DHIDFYJBBAOVLH-KXOZBCMNSA-N
• XLogP: 5.76
• TPSA: 83.72 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	567.66
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methanimidoyl-N-methyl-5-[3-[5-(2-morpholin-4-ylpropan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide?

The IUPAC name of N-methanimidoyl-N-methyl-5-[3-[5-(2-morpholin-4-ylpropan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide (CID 155449760) is N-methanimidoyl-N-methyl-5-[3-[5-(2-morpholin-4-ylpropan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide.

What is the SMILES notation for N-methanimidoyl-N-methyl-5-[3-[5-(2-morpholin-4-ylpropan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide?

The canonical SMILES for N-methanimidoyl-N-methyl-5-[3-[5-(2-morpholin-4-ylpropan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide is [H]/N=C(\N(C)/C=N/[H])C1(c2cccc(N3Cc4c(cc(C(C)(C)N5CCOCC5)cc4C(F)(F)F)C3=O)c2)CC2(CC2)C1.

What is the InChIKey of N-methanimidoyl-N-methyl-5-[3-[5-(2-morpholin-4-ylpropan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide?

The InChIKey is DHIDFYJBBAOVLH-KXOZBCMNSA-N. The full InChI is InChI=1S/C31H36F3N5O2/c1-28(2,38-9-11-41-12-10-38)21-14-23-24(25(15-21)31(32,33)34)16-39(26(23)40)22-6-4-5-20(13-22)30(27(36)37(3)19-35)17-29(18-30)7-8-29/h4-6,13-15,19,35-36H,7-12,16-18H2,1-3H3/b35-19+,36-27-.

What are the key properties of N-methanimidoyl-N-methyl-5-[3-[5-(2-morpholin-4-ylpropan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide?

N-methanimidoyl-N-methyl-5-[3-[5-(2-morpholin-4-ylpropan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide has a molecular weight of 567.66 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methanimidoyl-N-methyl-5-[3-[5-(2-morpholin-4-ylpropan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide is sourced from PubChem (CID 155449760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).