N-[2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[5-(prop-2-enoyliodanuidylmethyl)cyclodeca-1,3,5,7,9-pentaen-1-yl]iodanuidyl-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide

C33H39I2N5O2-2 — CID 155590942

About N-[2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[5-(prop-2-enoyliodanuidylmethyl)cyclodeca-1,3,5,7,9-pentaen-1-yl]iodanuidyl-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide

N-[2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[5-(prop-2-enoyliodanuidylmethyl)cyclodeca-1,3,5,7,9-pentaen-1-yl]iodanuidyl-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 155590942) has the molecular formula C33H39I2N5O2-2 and a molecular weight of 791.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[5-(prop-2-enoyliodanuidylmethyl)cyclodeca-1,3,5,7,9-pentaen-1-yl]iodanuidyl-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[5-(prop-2-enoyliodanuidylmethyl)cyclodeca-1,3,5,7,9-pentaen-1-yl]iodanuidyl-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 155590942
• Molecular Formula: C33H39I2N5O2-2
• Molecular Weight: 791.52 g/mol
• Exact Mass: 791.12
• IUPAC Name: N-[2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[5-(prop-2-enoyliodanuidylmethyl)cyclodeca-1,3,5,7,9-pentaen-1-yl]iodanuidyl-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: C=CC(=O)[I-]Cc1cccccc([I-]c2nn(C)c3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)ccc1
• InChI: InChI=1S/C33H39I2N5O2/c1-7-29(41)34-21-24-15-10-8-13-19-26(20-14-16-24)35-31-27-22-40(33(2,3)30(27)39(6)37-31)32(42)36-28(23-38(4)5)25-17-11-9-12-18-25/h7-20,28H,1,21-23H2,2-6H3,(H,36,42)/q-2/b10-8-,13-8+,15-10-,16-14+,19-13+,20-14-,24-15+,24-16-,26-19+,26-20+
• InChIKey: IEKFBTJFDUYAPN-FEFZHTIWSA-N
• XLogP: -0.96
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	791.52
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[5-(prop-2-enoyliodanuidylmethyl)cyclodeca-1,3,5,7,9-pentaen-1-yl]iodanuidyl-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide?

The IUPAC name of N-[2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[5-(prop-2-enoyliodanuidylmethyl)cyclodeca-1,3,5,7,9-pentaen-1-yl]iodanuidyl-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide (CID 155590942) is N-[2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[5-(prop-2-enoyliodanuidylmethyl)cyclodeca-1,3,5,7,9-pentaen-1-yl]iodanuidyl-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[5-(prop-2-enoyliodanuidylmethyl)cyclodeca-1,3,5,7,9-pentaen-1-yl]iodanuidyl-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[5-(prop-2-enoyliodanuidylmethyl)cyclodeca-1,3,5,7,9-pentaen-1-yl]iodanuidyl-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide is C=CC(=O)[I-]Cc1cccccc([I-]c2nn(C)c3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)ccc1.

What is the InChIKey of N-[2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[5-(prop-2-enoyliodanuidylmethyl)cyclodeca-1,3,5,7,9-pentaen-1-yl]iodanuidyl-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide?

The InChIKey is IEKFBTJFDUYAPN-FEFZHTIWSA-N. The full InChI is InChI=1S/C33H39I2N5O2/c1-7-29(41)34-21-24-15-10-8-13-19-26(20-14-16-24)35-31-27-22-40(33(2,3)30(27)39(6)37-31)32(42)36-28(23-38(4)5)25-17-11-9-12-18-25/h7-20,28H,1,21-23H2,2-6H3,(H,36,42)/q-2/b10-8-,13-8+,15-10-,16-14+,19-13+,20-14-,24-15+,24-16-,26-19+,26-20+.

What are the key properties of N-[2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[5-(prop-2-enoyliodanuidylmethyl)cyclodeca-1,3,5,7,9-pentaen-1-yl]iodanuidyl-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide?

N-[2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[5-(prop-2-enoyliodanuidylmethyl)cyclodeca-1,3,5,7,9-pentaen-1-yl]iodanuidyl-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 791.52 g/mol, XLogP of -0.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[5-(prop-2-enoyliodanuidylmethyl)cyclodeca-1,3,5,7,9-pentaen-1-yl]iodanuidyl-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 155590942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).