1-[7-[6,7-dicyclopropyl-8-(2-methoxyethoxy)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C33H45N5O3 — CID 155244610

About 1-[7-[6,7-dicyclopropyl-8-(2-methoxyethoxy)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[6,7-dicyclopropyl-8-(2-methoxyethoxy)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 155244610) has the molecular formula C33H45N5O3 and a molecular weight of 559.76 g/mol. Its IUPAC name is 1-[7-[6,7-dicyclopropyl-8-(2-methoxyethoxy)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[6,7-dicyclopropyl-8-(2-methoxyethoxy)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 155244610
• Molecular Formula: C33H45N5O3
• Molecular Weight: 559.76 g/mol
• Exact Mass: 559.35
• IUPAC Name: 1-[7-[6,7-dicyclopropyl-8-(2-methoxyethoxy)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(C4CCN(C)CC4)nc4c(OCCOC)c(C5CC5)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C33H45N5O3/c1-4-27(39)38-20-33(21-38)11-15-37(16-12-33)32-26-19-25(22-5-6-22)28(23-7-8-23)30(41-18-17-40-3)29(26)34-31(35-32)24-9-13-36(2)14-10-24/h4,19,22-24H,1,5-18,20-21H2,2-3H3
• InChIKey: CRUXMRFSLFNVIN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.76
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6,7-dicyclopropyl-8-(2-methoxyethoxy)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[6,7-dicyclopropyl-8-(2-methoxyethoxy)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 155244610) is 1-[7-[6,7-dicyclopropyl-8-(2-methoxyethoxy)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[6,7-dicyclopropyl-8-(2-methoxyethoxy)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[6,7-dicyclopropyl-8-(2-methoxyethoxy)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(C4CCN(C)CC4)nc4c(OCCOC)c(C5CC5)c(C5CC5)cc34)CC2)C1.

What is the InChIKey of 1-[7-[6,7-dicyclopropyl-8-(2-methoxyethoxy)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The InChIKey is CRUXMRFSLFNVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O3/c1-4-27(39)38-20-33(21-38)11-15-37(16-12-33)32-26-19-25(22-5-6-22)28(23-7-8-23)30(41-18-17-40-3)29(26)34-31(35-32)24-9-13-36(2)14-10-24/h4,19,22-24H,1,5-18,20-21H2,2-3H3.

What are the key properties of 1-[7-[6,7-dicyclopropyl-8-(2-methoxyethoxy)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

1-[7-[6,7-dicyclopropyl-8-(2-methoxyethoxy)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 559.76 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6,7-dicyclopropyl-8-(2-methoxyethoxy)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 155244610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).