3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C22H29N3O4 — CID 156591251

IUPAC3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C(COCc1ccccc1)N1CCC(N2C(=O)NC3CCCCC3C2=O)CC1
InChIInChI=1S/C22H29N3O4/c26-20(15-29-14-16-6-2-1-3-7-16)24-12-10-17(11-13-24)25-21(27)18-8-4-5-9-19(18)23-22(25)28/h1-3,6-7,17-19H,4-5,8-15H2,(H,23,28)
InChIKeyLGXWIBKLNKKUAC-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.30
Rot. Bonds5

About 3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 156591251) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID156591251
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESO=C(COCc1ccccc1)N1CCC(N2C(=O)NC3CCCCC3C2=O)CC1
InChIInChI=1S/C22H29N3O4/c26-20(15-29-14-16-6-2-1-3-7-16)24-12-10-17(11-13-24)25-21(27)18-8-4-5-9-19(18)23-22(25)28/h1-3,6-7,17-19H,4-5,8-15H2,(H,23,28)
InChIKeyLGXWIBKLNKKUAC-UHFFFAOYSA-N
XLogP2.30
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxyethanone
CID 43416001
1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 56895278
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
1-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-phenylmethoxyethanone
CID 82016141
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-phenylmethoxyethanone;hydrochloride
CID 119646015
9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 162805953
N-(2-phenylethyl)-1-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]piperidine-4-carboxamide
CID 42693509
1,6-dimethyl-4-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]oxypyridin-2-one
CID 121182574
2-(2-methylphenoxy)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 99983850
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone
CID 120656792
1-(2-phenylmethoxyacetyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611876
(3R,4R)-4-cyclopropyl-1-(2-phenylmethoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120978786

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 156591251) is 3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is O=C(COCc1ccccc1)N1CCC(N2C(=O)NC3CCCCC3C2=O)CC1.
What is the InChIKey of 3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is LGXWIBKLNKKUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c26-20(15-29-14-16-6-2-1-3-7-16)24-12-10-17(11-13-24)25-21(27)18-8-4-5-9-19(18)23-22(25)28/h1-3,6-7,17-19H,4-5,8-15H2,(H,23,28).
What are the key properties of 3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 399.49 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-phenylmethoxyacetyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 156591251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).