2-[3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,7-trimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C30H34N4O4 — CID 146630482

About 2-[3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,7-trimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,7-trimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630482) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,7-trimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,7-trimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
• PubChem CID: 146630482
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: 2-[3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,7-trimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
• SMILES: C=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(C)cc(C)c32)C1
• InChI: InChI=1S/C30H34N4O4/c1-6-27(36)33-15-22(16-33)31-26(35)17-34-20(4)28(24-13-18(2)12-19(3)29(24)34)30(37)32-11-10-23-21(14-32)8-7-9-25(23)38-5/h6-9,12-13,22H,1,10-11,14-17H2,2-5H3,(H,31,35)
• InChIKey: ZYWFIPSOKZUOSD-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
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 2-[3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,7-trimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The IUPAC name of 2-[3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,7-trimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630482) is 2-[3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,7-trimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

What is the SMILES notation for 2-[3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,7-trimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The canonical SMILES for 2-[3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,7-trimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(C)cc(C)c32)C1.

What is the InChIKey of 2-[3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,7-trimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The InChIKey is ZYWFIPSOKZUOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-6-27(36)33-15-22(16-33)31-26(35)17-34-20(4)28(24-13-18(2)12-19(3)29(24)34)30(37)32-11-10-23-21(14-32)8-7-9-25(23)38-5/h6-9,12-13,22H,1,10-11,14-17H2,2-5H3,(H,31,35).

What are the key properties of 2-[3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,7-trimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

2-[3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,7-trimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 514.63 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,7-trimethylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).