N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide

C64H74N14O6 — CID 162175235

About N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide

N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 162175235) has the molecular formula C64H74N14O6 and a molecular weight of 1135.39 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide
• PubChem CID: 162175235
• Molecular Formula: C64H74N14O6
• Molecular Weight: 1135.39 g/mol
• Exact Mass: 1134.59
• IUPAC Name: N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)Nc2cccc(NC3=NCC4=C3CN(C(=O)NCCN(C)C)C4(C)C)c2)cc1.C=CC(=O)Nc1cccc(C(=O)Nc2cccc(NC3=NCC4=C3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)c2)c1
• InChI: InChI=1S/C35H39N7O3.C29H35N7O3/c1-6-31(43)37-25-15-10-14-24(18-25)33(44)39-27-17-11-16-26(19-27)38-32-28-21-42(35(2,3)29(28)20-36-32)34(45)40-30(22-41(4)5)23-12-8-7-9-13-23;1-6-25(37)32-20-12-10-19(11-13-20)27(38)34-22-9-7-8-21(16-22)33-26-23-18-36(28(39)30-14-15-35(4)5)29(2,3)24(23)17-31-26/h6-19,30H,1,20-22H2,2-5H3,(H,36,38)(H,37,43)(H,39,44)(H,40,45);6-13,16H,1,14-15,17-18H2,2-5H3,(H,30,39)(H,31,33)(H,32,37)(H,34,38)/t30-;/m1./s1
• InChIKey: ZOHPMOHYVJSCEU-VNUFCWELSA-N
• XLogP: 8.84
• TPSA: 236.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1135.39
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 162175235) is N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide is C=CC(=O)Nc1ccc(C(=O)Nc2cccc(NC3=NCC4=C3CN(C(=O)NCCN(C)C)C4(C)C)c2)cc1.C=CC(=O)Nc1cccc(C(=O)Nc2cccc(NC3=NCC4=C3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)c2)c1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide?

The InChIKey is ZOHPMOHYVJSCEU-VNUFCWELSA-N. The full InChI is InChI=1S/C35H39N7O3.C29H35N7O3/c1-6-31(43)37-25-15-10-14-24(18-25)33(44)39-27-17-11-16-26(19-27)38-32-28-21-42(35(2,3)29(28)20-36-32)34(45)40-30(22-41(4)5)23-12-8-7-9-13-23;1-6-25(37)32-20-12-10-19(11-13-20)27(38)34-22-9-7-8-21(16-22)33-26-23-18-36(28(39)30-14-15-35(4)5)29(2,3)24(23)17-31-26/h6-19,30H,1,20-22H2,2-5H3,(H,36,38)(H,37,43)(H,39,44)(H,40,45);6-13,16H,1,14-15,17-18H2,2-5H3,(H,30,39)(H,31,33)(H,32,37)(H,34,38)/t30-;/m1./s1.

What are the key properties of N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide?

N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 1135.39 g/mol, XLogP of 8.84, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-6,6-dimethyl-3-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[3-[[3-(prop-2-enoylamino)benzoyl]amino]anilino]-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 162175235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).