N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]but-3-enamide

C19H28N4O2 — CID 45194812

IUPACN-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]but-3-enamide
SMILESC=CCC(=O)NC1CC(C)(C)Cc2nc(N3CCC(O)CC3)ncc21
InChIInChI=1S/C19H28N4O2/c1-4-5-17(25)21-15-10-19(2,3)11-16-14(15)12-20-18(22-16)23-8-6-13(24)7-9-23/h4,12-13,15,24H,1,5-11H2,2-3H3,(H,21,25)
InChIKeyMBFCALLOLRYZSN-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.14
Rot. Bonds4

About N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]but-3-enamide

N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]but-3-enamide (PubChem CID 45194812) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]but-3-enamide.

Molecular Properties

Compound NameN-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]but-3-enamide
PubChem CID45194812
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC NameN-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]but-3-enamide
SMILESC=CCC(=O)NC1CC(C)(C)Cc2nc(N3CCC(O)CC3)ncc21
InChIInChI=1S/C19H28N4O2/c1-4-5-17(25)21-15-10-19(2,3)11-16-14(15)12-20-18(22-16)23-8-6-13(24)7-9-23/h4,12-13,15,24H,1,5-11H2,2-3H3,(H,21,25)
InChIKeyMBFCALLOLRYZSN-UHFFFAOYSA-N
XLogP2.14
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]but-3-enamide?
The IUPAC name of N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]but-3-enamide (CID 45194812) is N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]but-3-enamide.
What is the SMILES notation for N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]but-3-enamide?
The canonical SMILES for N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]but-3-enamide is C=CCC(=O)NC1CC(C)(C)Cc2nc(N3CCC(O)CC3)ncc21.
What is the InChIKey of N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]but-3-enamide?
The InChIKey is MBFCALLOLRYZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-4-5-17(25)21-15-10-19(2,3)11-16-14(15)12-20-18(22-16)23-8-6-13(24)7-9-23/h4,12-13,15,24H,1,5-11H2,2-3H3,(H,21,25).
What are the key properties of N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]but-3-enamide?
N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]but-3-enamide has a molecular weight of 344.46 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]but-3-enamide is sourced from PubChem (CID 45194812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).