2-[(3Z)-3-[[4-(carbamoylamino)-3,5-dimethoxyphenyl]methylidene]-6-methoxy-2-methylinden-1-yl]-N-[(4-methyl-3-pyridinyl)methyl]acetamide

C30H32N4O5 — CID 154599729

About 2-[(3Z)-3-[[4-(carbamoylamino)-3,5-dimethoxyphenyl]methylidene]-6-methoxy-2-methylinden-1-yl]-N-[(4-methyl-3-pyridinyl)methyl]acetamide

2-[(3Z)-3-[[4-(carbamoylamino)-3,5-dimethoxyphenyl]methylidene]-6-methoxy-2-methylinden-1-yl]-N-[(4-methyl-3-pyridinyl)methyl]acetamide (PubChem CID 154599729) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-[(3Z)-3-[[4-(carbamoylamino)-3,5-dimethoxyphenyl]methylidene]-6-methoxy-2-methylinden-1-yl]-N-[(4-methyl-3-pyridinyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3Z)-3-[[4-(carbamoylamino)-3,5-dimethoxyphenyl]methylidene]-6-methoxy-2-methylinden-1-yl]-N-[(4-methyl-3-pyridinyl)methyl]acetamide
• PubChem CID: 154599729
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: 2-[(3Z)-3-[[4-(carbamoylamino)-3,5-dimethoxyphenyl]methylidene]-6-methoxy-2-methylinden-1-yl]-N-[(4-methyl-3-pyridinyl)methyl]acetamide
• SMILES: COc1ccc2c(c1)C(CC(=O)NCc1cnccc1C)=C(C)/C2=C/c1cc(OC)c(NC(N)=O)c(OC)c1
• InChI: InChI=1S/C30H32N4O5/c1-17-8-9-32-15-20(17)16-33-28(35)14-24-18(2)23(22-7-6-21(37-3)13-25(22)24)10-19-11-26(38-4)29(34-30(31)36)27(12-19)39-5/h6-13,15H,14,16H2,1-5H3,(H,33,35)(H3,31,34,36)/b23-10-
• InChIKey: SIPFSDCJSJSGFQ-RMORIDSASA-N
• XLogP: 4.94
• TPSA: 124.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[[4-(carbamoylamino)-3,5-dimethoxyphenyl]methylidene]-6-methoxy-2-methylinden-1-yl]-N-[(4-methyl-3-pyridinyl)methyl]acetamide?

The IUPAC name of 2-[(3Z)-3-[[4-(carbamoylamino)-3,5-dimethoxyphenyl]methylidene]-6-methoxy-2-methylinden-1-yl]-N-[(4-methyl-3-pyridinyl)methyl]acetamide (CID 154599729) is 2-[(3Z)-3-[[4-(carbamoylamino)-3,5-dimethoxyphenyl]methylidene]-6-methoxy-2-methylinden-1-yl]-N-[(4-methyl-3-pyridinyl)methyl]acetamide.

What is the SMILES notation for 2-[(3Z)-3-[[4-(carbamoylamino)-3,5-dimethoxyphenyl]methylidene]-6-methoxy-2-methylinden-1-yl]-N-[(4-methyl-3-pyridinyl)methyl]acetamide?

The canonical SMILES for 2-[(3Z)-3-[[4-(carbamoylamino)-3,5-dimethoxyphenyl]methylidene]-6-methoxy-2-methylinden-1-yl]-N-[(4-methyl-3-pyridinyl)methyl]acetamide is COc1ccc2c(c1)C(CC(=O)NCc1cnccc1C)=C(C)/C2=C/c1cc(OC)c(NC(N)=O)c(OC)c1.

What is the InChIKey of 2-[(3Z)-3-[[4-(carbamoylamino)-3,5-dimethoxyphenyl]methylidene]-6-methoxy-2-methylinden-1-yl]-N-[(4-methyl-3-pyridinyl)methyl]acetamide?

The InChIKey is SIPFSDCJSJSGFQ-RMORIDSASA-N. The full InChI is InChI=1S/C30H32N4O5/c1-17-8-9-32-15-20(17)16-33-28(35)14-24-18(2)23(22-7-6-21(37-3)13-25(22)24)10-19-11-26(38-4)29(34-30(31)36)27(12-19)39-5/h6-13,15H,14,16H2,1-5H3,(H,33,35)(H3,31,34,36)/b23-10-.

What are the key properties of 2-[(3Z)-3-[[4-(carbamoylamino)-3,5-dimethoxyphenyl]methylidene]-6-methoxy-2-methylinden-1-yl]-N-[(4-methyl-3-pyridinyl)methyl]acetamide?

2-[(3Z)-3-[[4-(carbamoylamino)-3,5-dimethoxyphenyl]methylidene]-6-methoxy-2-methylinden-1-yl]-N-[(4-methyl-3-pyridinyl)methyl]acetamide has a molecular weight of 528.61 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z)-3-[[4-(carbamoylamino)-3,5-dimethoxyphenyl]methylidene]-6-methoxy-2-methylinden-1-yl]-N-[(4-methyl-3-pyridinyl)methyl]acetamide is sourced from PubChem (CID 154599729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).