N-[3-[4-(1-formylcyclopropyl)phenyl]prop-2-ynylcarbamoyl]acetamide;6-methoxy-2-methyl-3H-isoindol-1-one;N-methylmethanamine

C28H34N4O5 — CID 143991172

About N-[3-[4-(1-formylcyclopropyl)phenyl]prop-2-ynylcarbamoyl]acetamide;6-methoxy-2-methyl-3H-isoindol-1-one;N-methylmethanamine

N-[3-[4-(1-formylcyclopropyl)phenyl]prop-2-ynylcarbamoyl]acetamide;6-methoxy-2-methyl-3H-isoindol-1-one;N-methylmethanamine (PubChem CID 143991172) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[3-[4-(1-formylcyclopropyl)phenyl]prop-2-ynylcarbamoyl]acetamide;6-methoxy-2-methyl-3H-isoindol-1-one;N-methylmethanamine.

Molecular Properties

• Compound Name: N-[3-[4-(1-formylcyclopropyl)phenyl]prop-2-ynylcarbamoyl]acetamide;6-methoxy-2-methyl-3H-isoindol-1-one;N-methylmethanamine
• PubChem CID: 143991172
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: N-[3-[4-(1-formylcyclopropyl)phenyl]prop-2-ynylcarbamoyl]acetamide;6-methoxy-2-methyl-3H-isoindol-1-one;N-methylmethanamine
• SMILES: CC(=O)NC(=O)NCC#Cc1ccc(C2(C=O)CC2)cc1.CNC.COc1ccc2c(c1)C(=O)N(C)C2
• InChI: InChI=1S/C16H16N2O3.C10H11NO2.C2H7N/c1-12(20)18-15(21)17-10-2-3-13-4-6-14(7-5-13)16(11-19)8-9-16;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12;1-3-2/h4-7,11H,8-10H2,1H3,(H2,17,18,20,21);3-5H,6H2,1-2H3;3H,1-2H3
• InChIKey: BNBGUIJTSMUBOK-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1-formylcyclopropyl)phenyl]prop-2-ynylcarbamoyl]acetamide;6-methoxy-2-methyl-3H-isoindol-1-one;N-methylmethanamine?

The IUPAC name of N-[3-[4-(1-formylcyclopropyl)phenyl]prop-2-ynylcarbamoyl]acetamide;6-methoxy-2-methyl-3H-isoindol-1-one;N-methylmethanamine (CID 143991172) is N-[3-[4-(1-formylcyclopropyl)phenyl]prop-2-ynylcarbamoyl]acetamide;6-methoxy-2-methyl-3H-isoindol-1-one;N-methylmethanamine.

What is the SMILES notation for N-[3-[4-(1-formylcyclopropyl)phenyl]prop-2-ynylcarbamoyl]acetamide;6-methoxy-2-methyl-3H-isoindol-1-one;N-methylmethanamine?

The canonical SMILES for N-[3-[4-(1-formylcyclopropyl)phenyl]prop-2-ynylcarbamoyl]acetamide;6-methoxy-2-methyl-3H-isoindol-1-one;N-methylmethanamine is CC(=O)NC(=O)NCC#Cc1ccc(C2(C=O)CC2)cc1.CNC.COc1ccc2c(c1)C(=O)N(C)C2.

What is the InChIKey of N-[3-[4-(1-formylcyclopropyl)phenyl]prop-2-ynylcarbamoyl]acetamide;6-methoxy-2-methyl-3H-isoindol-1-one;N-methylmethanamine?

The InChIKey is BNBGUIJTSMUBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.C10H11NO2.C2H7N/c1-12(20)18-15(21)17-10-2-3-13-4-6-14(7-5-13)16(11-19)8-9-16;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12;1-3-2/h4-7,11H,8-10H2,1H3,(H2,17,18,20,21);3-5H,6H2,1-2H3;3H,1-2H3.

What are the key properties of N-[3-[4-(1-formylcyclopropyl)phenyl]prop-2-ynylcarbamoyl]acetamide;6-methoxy-2-methyl-3H-isoindol-1-one;N-methylmethanamine?

N-[3-[4-(1-formylcyclopropyl)phenyl]prop-2-ynylcarbamoyl]acetamide;6-methoxy-2-methyl-3H-isoindol-1-one;N-methylmethanamine has a molecular weight of 506.60 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(1-formylcyclopropyl)phenyl]prop-2-ynylcarbamoyl]acetamide;6-methoxy-2-methyl-3H-isoindol-1-one;N-methylmethanamine is sourced from PubChem (CID 143991172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).