3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C28H35N7O2 — CID 164942105

About 3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 164942105) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 164942105
• Molecular Formula: C28H35N7O2
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.29
• IUPAC Name: 3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: C/C=C/C(=O)Nc1cccc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c1
• InChI: InChI=1S/C28H35N7O2/c1-6-11-24(36)29-20-14-10-15-21(16-20)30-26-22-17-35(28(2,3)25(22)32-33-26)27(37)31-23(18-34(4)5)19-12-8-7-9-13-19/h6-16,23H,17-18H2,1-5H3,(H,29,36)(H,31,37)(H2,30,32,33)/b11-6+/t23-/m1/s1
• InChIKey: RCBUNPQZMFIVBR-ZWPAVUJESA-N
• XLogP: 4.73
• TPSA: 105.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The IUPAC name of 3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 164942105) is 3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

What is the SMILES notation for 3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The canonical SMILES for 3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is C/C=C/C(=O)Nc1cccc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c1.

What is the InChIKey of 3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The InChIKey is RCBUNPQZMFIVBR-ZWPAVUJESA-N. The full InChI is InChI=1S/C28H35N7O2/c1-6-11-24(36)29-20-14-10-15-21(16-20)30-26-22-17-35(28(2,3)25(22)32-33-26)27(37)31-23(18-34(4)5)19-12-8-7-9-13-19/h6-16,23H,17-18H2,1-5H3,(H,29,36)(H,31,37)(H2,30,32,33)/b11-6+/t23-/m1/s1.

What are the key properties of 3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 501.64 g/mol, XLogP of 4.73, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 164942105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).