4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one

C30H38N6O4 — CID 143990721

About 4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one

4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one (PubChem CID 143990721) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one
• PubChem CID: 143990721
• Molecular Formula: C30H38N6O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.30
• IUPAC Name: 4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one
• SMILES: COc1ccc2c(c1)C(=O)N(C)C2.[H]/N=C(/c1ccc(C#C[C@@H]2NC(=O)NC2=O)cc1)N(CCC)CCNC(C)C
• InChI: InChI=1S/C20H27N5O2.C10H11NO2/c1-4-12-25(13-11-22-14(2)3)18(21)16-8-5-15(6-9-16)7-10-17-19(26)24-20(27)23-17;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h5-6,8-9,14,17,21-22H,4,11-13H2,1-3H3,(H2,23,24,26,27);3-5H,6H2,1-2H3/b21-18-;/t17-;/m0./s1
• InChIKey: ZAKZILBDTAOLFL-NACVYQIPSA-N
• XLogP: 2.56
• TPSA: 126.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one?

The IUPAC name of 4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one (CID 143990721) is 4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one?

The canonical SMILES for 4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one is COc1ccc2c(c1)C(=O)N(C)C2.[H]/N=C(/c1ccc(C#C[C@@H]2NC(=O)NC2=O)cc1)N(CCC)CCNC(C)C.

What is the InChIKey of 4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one?

The InChIKey is ZAKZILBDTAOLFL-NACVYQIPSA-N. The full InChI is InChI=1S/C20H27N5O2.C10H11NO2/c1-4-12-25(13-11-22-14(2)3)18(21)16-8-5-15(6-9-16)7-10-17-19(26)24-20(27)23-17;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h5-6,8-9,14,17,21-22H,4,11-13H2,1-3H3,(H2,23,24,26,27);3-5H,6H2,1-2H3/b21-18-;/t17-;/m0./s1.

What are the key properties of 4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one?

4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one has a molecular weight of 546.67 g/mol, XLogP of 2.56, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4S)-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-[2-(propan-2-ylamino)ethyl]-N-propylbenzenecarboximidamide;6-methoxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 143990721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).