6-(6-methyl-4-piperidin-1-yl-3,4,4a,5-tetrahydro-1H-quinazolin-2-ylidene)cyclohex-2-en-1-one

C20H27N3O — CID 163414083

IUPAC6-(6-methyl-4-piperidin-1-yl-3,4,4a,5-tetrahydro-1H-quinazolin-2-ylidene)cyclohex-2-en-1-one
SMILESCC1=CC=C2NC(=C3CCC=CC3=O)NC(N3CCCCC3)C2C1
InChIInChI=1S/C20H27N3O/c1-14-9-10-17-16(13-14)20(23-11-5-2-6-12-23)22-19(21-17)15-7-3-4-8-18(15)24/h4,8-10,16,20-22H,2-3,5-7,11-13H2,1H3
InChIKeyUQAHJBLDRHNNKW-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.97
Rot. Bonds1

About 6-(6-methyl-4-piperidin-1-yl-3,4,4a,5-tetrahydro-1H-quinazolin-2-ylidene)cyclohex-2-en-1-one

6-(6-methyl-4-piperidin-1-yl-3,4,4a,5-tetrahydro-1H-quinazolin-2-ylidene)cyclohex-2-en-1-one (PubChem CID 163414083) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 6-(6-methyl-4-piperidin-1-yl-3,4,4a,5-tetrahydro-1H-quinazolin-2-ylidene)cyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(6-methyl-4-piperidin-1-yl-3,4,4a,5-tetrahydro-1H-quinazolin-2-ylidene)cyclohex-2-en-1-one
PubChem CID163414083
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name6-(6-methyl-4-piperidin-1-yl-3,4,4a,5-tetrahydro-1H-quinazolin-2-ylidene)cyclohex-2-en-1-one
SMILESCC1=CC=C2NC(=C3CCC=CC3=O)NC(N3CCCCC3)C2C1
InChIInChI=1S/C20H27N3O/c1-14-9-10-17-16(13-14)20(23-11-5-2-6-12-23)22-19(21-17)15-7-3-4-8-18(15)24/h4,8-10,16,20-22H,2-3,5-7,11-13H2,1H3
InChIKeyUQAHJBLDRHNNKW-UHFFFAOYSA-N
XLogP2.97
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-methyl-4-piperidin-1-yl-3,4,4a,5-tetrahydro-1H-quinazolin-2-ylidene)cyclohex-2-en-1-one?
The IUPAC name of 6-(6-methyl-4-piperidin-1-yl-3,4,4a,5-tetrahydro-1H-quinazolin-2-ylidene)cyclohex-2-en-1-one (CID 163414083) is 6-(6-methyl-4-piperidin-1-yl-3,4,4a,5-tetrahydro-1H-quinazolin-2-ylidene)cyclohex-2-en-1-one.
What is the SMILES notation for 6-(6-methyl-4-piperidin-1-yl-3,4,4a,5-tetrahydro-1H-quinazolin-2-ylidene)cyclohex-2-en-1-one?
The canonical SMILES for 6-(6-methyl-4-piperidin-1-yl-3,4,4a,5-tetrahydro-1H-quinazolin-2-ylidene)cyclohex-2-en-1-one is CC1=CC=C2NC(=C3CCC=CC3=O)NC(N3CCCCC3)C2C1.
What is the InChIKey of 6-(6-methyl-4-piperidin-1-yl-3,4,4a,5-tetrahydro-1H-quinazolin-2-ylidene)cyclohex-2-en-1-one?
The InChIKey is UQAHJBLDRHNNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-14-9-10-17-16(13-14)20(23-11-5-2-6-12-23)22-19(21-17)15-7-3-4-8-18(15)24/h4,8-10,16,20-22H,2-3,5-7,11-13H2,1H3.
What are the key properties of 6-(6-methyl-4-piperidin-1-yl-3,4,4a,5-tetrahydro-1H-quinazolin-2-ylidene)cyclohex-2-en-1-one?
6-(6-methyl-4-piperidin-1-yl-3,4,4a,5-tetrahydro-1H-quinazolin-2-ylidene)cyclohex-2-en-1-one has a molecular weight of 325.46 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methyl-4-piperidin-1-yl-3,4,4a,5-tetrahydro-1H-quinazolin-2-ylidene)cyclohex-2-en-1-one is sourced from PubChem (CID 163414083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).