2-[[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-4aH-quinazolin-4-one

C20H28N4O2 — CID 73391221

IUPAC2-[[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-4aH-quinazolin-4-one
SMILESCC1CC(C)CN(C(=O)C(C)N(C)CC2=NC(=O)C3C=CC=CC3=N2)C1
InChIInChI=1S/C20H28N4O2/c1-13-9-14(2)11-24(10-13)20(26)15(3)23(4)12-18-21-17-8-6-5-7-16(17)19(25)22-18/h5-8,13-16H,9-12H2,1-4H3
InChIKeyPXCRSHZVWZHCFQ-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.93
Rot. Bonds4

About 2-[[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-4aH-quinazolin-4-one

2-[[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-4aH-quinazolin-4-one (PubChem CID 73391221) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-4aH-quinazolin-4-one
PubChem CID73391221
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-[[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-4aH-quinazolin-4-one
SMILESCC1CC(C)CN(C(=O)C(C)N(C)CC2=NC(=O)C3C=CC=CC3=N2)C1
InChIInChI=1S/C20H28N4O2/c1-13-9-14(2)11-24(10-13)20(26)15(3)23(4)12-18-21-17-8-6-5-7-16(17)19(25)22-18/h5-8,13-16H,9-12H2,1-4H3
InChIKeyPXCRSHZVWZHCFQ-UHFFFAOYSA-N
XLogP1.93
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-4aH-quinazolin-4-one (CID 73391221) is 2-[[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-4aH-quinazolin-4-one is CC1CC(C)CN(C(=O)C(C)N(C)CC2=NC(=O)C3C=CC=CC3=N2)C1.
What is the InChIKey of 2-[[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-4aH-quinazolin-4-one?
The InChIKey is PXCRSHZVWZHCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-13-9-14(2)11-24(10-13)20(26)15(3)23(4)12-18-21-17-8-6-5-7-16(17)19(25)22-18/h5-8,13-16H,9-12H2,1-4H3.
What are the key properties of 2-[[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-4aH-quinazolin-4-one?
2-[[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-4aH-quinazolin-4-one has a molecular weight of 356.47 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]methyl]-4aH-quinazolin-4-one is sourced from PubChem (CID 73391221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).