(3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

C31H39N5O3 — CID 169093723

About (3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione

(3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (PubChem CID 169093723) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is (3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
• PubChem CID: 169093723
• Molecular Formula: C31H39N5O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.31
• IUPAC Name: (3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
• SMILES: Cc1nc2cccc(N3[C@@H]4C[C@@H]3CN(CCC35CC6CC(CC(C6)C3)C5)C4)c2c(=O)n1[C@@H]1CCC(=O)NC1=O
• InChI: InChI=1S/C31H39N5O3/c1-18-32-24-3-2-4-25(28(24)30(39)35(18)26-5-6-27(37)33-29(26)38)36-22-12-23(36)17-34(16-22)8-7-31-13-19-9-20(14-31)11-21(10-19)15-31/h2-4,19-23,26H,5-17H2,1H3,(H,33,37,38)/t19?,20?,21?,22-,23-,26-,31?/m1/s1
• InChIKey: ZHMUZKOMMKHRFN-KFFMYYSESA-N
• XLogP: 3.55
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione (CID 169093723) is (3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is Cc1nc2cccc(N3[C@@H]4C[C@@H]3CN(CCC35CC6CC(CC(C6)C3)C5)C4)c2c(=O)n1[C@@H]1CCC(=O)NC1=O.

What is the InChIKey of (3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

The InChIKey is ZHMUZKOMMKHRFN-KFFMYYSESA-N. The full InChI is InChI=1S/C31H39N5O3/c1-18-32-24-3-2-4-25(28(24)30(39)35(18)26-5-6-27(37)33-29(26)38)36-22-12-23(36)17-34(16-22)8-7-31-13-19-9-20(14-31)11-21(10-19)15-31/h2-4,19-23,26H,5-17H2,1H3,(H,33,37,38)/t19?,20?,21?,22-,23-,26-,31?/m1/s1.

What are the key properties of (3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione?

(3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione has a molecular weight of 529.69 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5-[(1R,5R)-3-[2-(1-adamantyl)ethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 169093723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).