6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C25H26N4O3S — CID 135944140

IUPAC6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CN(Cc1cn(S(=O)(=O)c3ccccc3)c3ccccc13)CC2
InChIInChI=1S/C25H26N4O3S/c1-17(2)24-26-22-12-13-28(16-21(22)25(30)27-24)14-18-15-29(23-11-7-6-10-20(18)23)33(31,32)19-8-4-3-5-9-19/h3-11,15,17H,12-14,16H2,1-2H3,(H,26,27,30)
InChIKeyXVTUCDNPDRVQIV-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.64
Rot. Bonds5

About 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944140) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944140
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CN(Cc1cn(S(=O)(=O)c3ccccc3)c3ccccc13)CC2
InChIInChI=1S/C25H26N4O3S/c1-17(2)24-26-22-12-13-28(16-21(22)25(30)27-24)14-18-15-29(23-11-7-6-10-20(18)23)33(31,32)19-8-4-3-5-9-19/h3-11,15,17H,12-14,16H2,1-2H3,(H,26,27,30)
InChIKeyXVTUCDNPDRVQIV-UHFFFAOYSA-N
XLogP3.64
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944140) is 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)c1nc2c(c(=O)[nH]1)CN(Cc1cn(S(=O)(=O)c3ccccc3)c3ccccc13)CC2.
What is the InChIKey of 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XVTUCDNPDRVQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-17(2)24-26-22-12-13-28(16-21(22)25(30)27-24)14-18-15-29(23-11-7-6-10-20(18)23)33(31,32)19-8-4-3-5-9-19/h3-11,15,17H,12-14,16H2,1-2H3,(H,26,27,30).
What are the key properties of 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 462.58 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).