2-benzyl-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H31N3O3S — CID 135413049

IUPAC2-benzyl-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCCCCCCS(=O)(=O)N1CCc2nc(Cc3ccccc3)[nH]c(=O)c2C1
InChIInChI=1S/C22H31N3O3S/c1-2-3-4-5-6-10-15-29(27,28)25-14-13-20-19(17-25)22(26)24-21(23-20)16-18-11-8-7-9-12-18/h7-9,11-12H,2-6,10,13-17H2,1H3,(H,23,24,26)
InChIKeyCMVVUPFZBWLXRO-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.41
Rot. Bonds10

About 2-benzyl-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-benzyl-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135413049) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-benzyl-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzyl-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135413049
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name2-benzyl-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCCCCCCS(=O)(=O)N1CCc2nc(Cc3ccccc3)[nH]c(=O)c2C1
InChIInChI=1S/C22H31N3O3S/c1-2-3-4-5-6-10-15-29(27,28)25-14-13-20-19(17-25)22(26)24-21(23-20)16-18-11-8-7-9-12-18/h7-9,11-12H,2-6,10,13-17H2,1H3,(H,23,24,26)
InChIKeyCMVVUPFZBWLXRO-UHFFFAOYSA-N
XLogP3.41
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760345
2,2-dioxo-N-(2-phenylethyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 8777050
6-Butanoyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593468
N-methyl-N-[2-(6-oxo-1H-pyrimidin-2-yl)ethyl]-1-phenylmethanesulfonamide
CID 136573540
N-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide
CID 163762347
6-Benzyl-2-(3-methylbutyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137286176
N-[2-(4-fluorophenyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 8777508
N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 8819599
N-[(1R)-1-(4-fluorophenyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 8819603
N-[2-(4-fluorophenyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 9402653
N-[2-(2-fluorophenyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 9490555
N-[2-(3-fluorophenyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 26996554

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-benzyl-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135413049) is 2-benzyl-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzyl-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-benzyl-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCCCCCCS(=O)(=O)N1CCc2nc(Cc3ccccc3)[nH]c(=O)c2C1.
What is the InChIKey of 2-benzyl-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CMVVUPFZBWLXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-2-3-4-5-6-10-15-29(27,28)25-14-13-20-19(17-25)22(26)24-21(23-20)16-18-11-8-7-9-12-18/h7-9,11-12H,2-6,10,13-17H2,1H3,(H,23,24,26).
What are the key properties of 2-benzyl-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-benzyl-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 417.58 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135413049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).