1-benzyl-1'-(4-tert-butylcyclohexyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one

C29H39N3O — CID 11612040

IUPAC1-benzyl-1'-(4-tert-butylcyclohexyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one
SMILESCC(C)(C)C1CCC(N2CCC3(CC2)NC(=O)c2ccccc2N3Cc2ccccc2)CC1
InChIInChI=1S/C29H39N3O/c1-28(2,3)23-13-15-24(16-14-23)31-19-17-29(18-20-31)30-27(33)25-11-7-8-12-26(25)32(29)21-22-9-5-4-6-10-22/h4-12,23-24H,13-21H2,1-3H3,(H,30,33)
InChIKeyJRGXQLBCVCBFRC-UHFFFAOYSA-N
MW445.65 g/mol
LogP5.83
Rot. Bonds3

About 1-benzyl-1'-(4-tert-butylcyclohexyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one

1-benzyl-1'-(4-tert-butylcyclohexyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one (PubChem CID 11612040) has the molecular formula C29H39N3O and a molecular weight of 445.65 g/mol. Its IUPAC name is 1-benzyl-1'-(4-tert-butylcyclohexyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1-benzyl-1'-(4-tert-butylcyclohexyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one
PubChem CID11612040
Molecular FormulaC29H39N3O
Molecular Weight445.65 g/mol
Exact Mass445.31
IUPAC Name1-benzyl-1'-(4-tert-butylcyclohexyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one
SMILESCC(C)(C)C1CCC(N2CCC3(CC2)NC(=O)c2ccccc2N3Cc2ccccc2)CC1
InChIInChI=1S/C29H39N3O/c1-28(2,3)23-13-15-24(16-14-23)31-19-17-29(18-20-31)30-27(33)25-11-7-8-12-26(25)32(29)21-22-9-5-4-6-10-22/h4-12,23-24H,13-21H2,1-3H3,(H,30,33)
InChIKeyJRGXQLBCVCBFRC-UHFFFAOYSA-N
XLogP5.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1'-(4-tert-butylcyclohexyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 1-benzyl-1'-(4-tert-butylcyclohexyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one (CID 11612040) is 1-benzyl-1'-(4-tert-butylcyclohexyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 1-benzyl-1'-(4-tert-butylcyclohexyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 1-benzyl-1'-(4-tert-butylcyclohexyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one is CC(C)(C)C1CCC(N2CCC3(CC2)NC(=O)c2ccccc2N3Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-1'-(4-tert-butylcyclohexyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one?
The InChIKey is JRGXQLBCVCBFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O/c1-28(2,3)23-13-15-24(16-14-23)31-19-17-29(18-20-31)30-27(33)25-11-7-8-12-26(25)32(29)21-22-9-5-4-6-10-22/h4-12,23-24H,13-21H2,1-3H3,(H,30,33).
What are the key properties of 1-benzyl-1'-(4-tert-butylcyclohexyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one?
1-benzyl-1'-(4-tert-butylcyclohexyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one has a molecular weight of 445.65 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1'-(4-tert-butylcyclohexyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 11612040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).