2-[4-[(3R,4S)-4-[2-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]butyl]-3H-quinazolin-4-one

C30H36ClN3O4 — CID 149000838

About 2-[4-[(3R,4S)-4-[2-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]butyl]-3H-quinazolin-4-one

2-[4-[(3R,4S)-4-[2-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]butyl]-3H-quinazolin-4-one (PubChem CID 149000838) has the molecular formula C30H36ClN3O4 and a molecular weight of 538.09 g/mol. Its IUPAC name is 2-[4-[(3R,4S)-4-[2-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]butyl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[4-[(3R,4S)-4-[2-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]butyl]-3H-quinazolin-4-one
• PubChem CID: 149000838
• Molecular Formula: C30H36ClN3O4
• Molecular Weight: 538.09 g/mol
• Exact Mass: 537.24
• IUPAC Name: 2-[4-[(3R,4S)-4-[2-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]butyl]-3H-quinazolin-4-one
• SMILES: CO[C@H]1CN(CCCCc2nc3ccccc3c(=O)[nH]2)CC[C@H]1CC(=O)c1cc(Cl)cc2c1OC(C)(C)C2
• InChI: InChI=1S/C30H36ClN3O4/c1-30(2)17-20-14-21(31)16-23(28(20)38-30)25(35)15-19-11-13-34(18-26(19)37-3)12-7-6-10-27-32-24-9-5-4-8-22(24)29(36)33-27/h4-5,8-9,14,16,19,26H,6-7,10-13,15,17-18H2,1-3H3,(H,32,33,36)/t19-,26-/m0/s1
• InChIKey: PZPQQIXILSKHMT-SIBVEZHUSA-N
• XLogP: 5.22
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.09
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4S)-4-[2-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]butyl]-3H-quinazolin-4-one?

The IUPAC name of 2-[4-[(3R,4S)-4-[2-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]butyl]-3H-quinazolin-4-one (CID 149000838) is 2-[4-[(3R,4S)-4-[2-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]butyl]-3H-quinazolin-4-one.

What is the SMILES notation for 2-[4-[(3R,4S)-4-[2-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]butyl]-3H-quinazolin-4-one?

The canonical SMILES for 2-[4-[(3R,4S)-4-[2-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]butyl]-3H-quinazolin-4-one is CO[C@H]1CN(CCCCc2nc3ccccc3c(=O)[nH]2)CC[C@H]1CC(=O)c1cc(Cl)cc2c1OC(C)(C)C2.

What is the InChIKey of 2-[4-[(3R,4S)-4-[2-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]butyl]-3H-quinazolin-4-one?

The InChIKey is PZPQQIXILSKHMT-SIBVEZHUSA-N. The full InChI is InChI=1S/C30H36ClN3O4/c1-30(2)17-20-14-21(31)16-23(28(20)38-30)25(35)15-19-11-13-34(18-26(19)37-3)12-7-6-10-27-32-24-9-5-4-8-22(24)29(36)33-27/h4-5,8-9,14,16,19,26H,6-7,10-13,15,17-18H2,1-3H3,(H,32,33,36)/t19-,26-/m0/s1.

What are the key properties of 2-[4-[(3R,4S)-4-[2-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]butyl]-3H-quinazolin-4-one?

2-[4-[(3R,4S)-4-[2-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]butyl]-3H-quinazolin-4-one has a molecular weight of 538.09 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R,4S)-4-[2-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]butyl]-3H-quinazolin-4-one is sourced from PubChem (CID 149000838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).