4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one

C22H24Cl2N4O3 — CID 138594667

About 4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one

4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 138594667) has the molecular formula C22H24Cl2N4O3 and a molecular weight of 463.37 g/mol. Its IUPAC name is 4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one
• PubChem CID: 138594667
• Molecular Formula: C22H24Cl2N4O3
• Molecular Weight: 463.37 g/mol
• Exact Mass: 462.12
• IUPAC Name: 4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one
• SMILES: O=C1N(CCO)c2cc(Cl)cc(Cl)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
• InChI: InChI=1S/C22H24Cl2N4O3/c23-13-11-15(24)18-17(12-13)28(9-10-29)20(31)22(18)5-7-27(8-6-22)21-25-16-4-2-1-3-14(16)19(30)26-21/h11-12,29H,1-10H2,(H,25,26,30)
• InChIKey: VUDVJHSDJGLCGJ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.37
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one?

The IUPAC name of 4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one (CID 138594667) is 4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one?

The canonical SMILES for 4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one is O=C1N(CCO)c2cc(Cl)cc(Cl)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2.

What is the InChIKey of 4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one?

The InChIKey is VUDVJHSDJGLCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O3/c23-13-11-15(24)18-17(12-13)28(9-10-29)20(31)22(18)5-7-27(8-6-22)21-25-16-4-2-1-3-14(16)19(30)26-21/h11-12,29H,1-10H2,(H,25,26,30).

What are the key properties of 4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one?

4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 463.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dichloro-1-(2-hydroxyethyl)-1'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 138594667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).