6-chloro-3-cyclopropyl-1'-(3,3-dimethylbutanoyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one

C21H28ClN3O2 — CID 91642503

IUPAC6-chloro-3-cyclopropyl-1'-(3,3-dimethylbutanoyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one
SMILESCC(C)(C)CC(=O)N1CCC2(CC1)Nc1ccc(Cl)cc1C(=O)N2C1CC1
InChIInChI=1S/C21H28ClN3O2/c1-20(2,3)13-18(26)24-10-8-21(9-11-24)23-17-7-4-14(22)12-16(17)19(27)25(21)15-5-6-15/h4,7,12,15,23H,5-6,8-11,13H2,1-3H3
InChIKeyZTGULUNYUYQZKF-UHFFFAOYSA-N
MW389.93 g/mol
LogP4.12
Rot. Bonds2

About 6-chloro-3-cyclopropyl-1'-(3,3-dimethylbutanoyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one

6-chloro-3-cyclopropyl-1'-(3,3-dimethylbutanoyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one (PubChem CID 91642503) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 6-chloro-3-cyclopropyl-1'-(3,3-dimethylbutanoyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-chloro-3-cyclopropyl-1'-(3,3-dimethylbutanoyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one
PubChem CID91642503
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name6-chloro-3-cyclopropyl-1'-(3,3-dimethylbutanoyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one
SMILESCC(C)(C)CC(=O)N1CCC2(CC1)Nc1ccc(Cl)cc1C(=O)N2C1CC1
InChIInChI=1S/C21H28ClN3O2/c1-20(2,3)13-18(26)24-10-8-21(9-11-24)23-17-7-4-14(22)12-16(17)19(27)25(21)15-5-6-15/h4,7,12,15,23H,5-6,8-11,13H2,1-3H3
InChIKeyZTGULUNYUYQZKF-UHFFFAOYSA-N
XLogP4.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-cyclopropyl-1'-(3,3-dimethylbutanoyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 6-chloro-3-cyclopropyl-1'-(3,3-dimethylbutanoyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one (CID 91642503) is 6-chloro-3-cyclopropyl-1'-(3,3-dimethylbutanoyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-chloro-3-cyclopropyl-1'-(3,3-dimethylbutanoyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 6-chloro-3-cyclopropyl-1'-(3,3-dimethylbutanoyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one is CC(C)(C)CC(=O)N1CCC2(CC1)Nc1ccc(Cl)cc1C(=O)N2C1CC1.
What is the InChIKey of 6-chloro-3-cyclopropyl-1'-(3,3-dimethylbutanoyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one?
The InChIKey is ZTGULUNYUYQZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2/c1-20(2,3)13-18(26)24-10-8-21(9-11-24)23-17-7-4-14(22)12-16(17)19(27)25(21)15-5-6-15/h4,7,12,15,23H,5-6,8-11,13H2,1-3H3.
What are the key properties of 6-chloro-3-cyclopropyl-1'-(3,3-dimethylbutanoyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one?
6-chloro-3-cyclopropyl-1'-(3,3-dimethylbutanoyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one has a molecular weight of 389.93 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-cyclopropyl-1'-(3,3-dimethylbutanoyl)spiro[1H-quinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 91642503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).