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

C27H27N5O3S — CID 135944144

IUPAC6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2=NCCCC2)nc2c1CN(Cc1cn(S(=O)(=O)c3ccccc3)c3ccccc13)CC2
InChIInChI=1S/C27H27N5O3S/c33-27-22-18-31(15-13-23(22)29-26(30-27)24-11-6-7-14-28-24)16-19-17-32(25-12-5-4-10-21(19)25)36(34,35)20-8-2-1-3-9-20/h1-5,8-10,12,17H,6-7,11,13-16,18H2,(H,29,30,33)
InChIKeyAYFQAONZWKFOPX-UHFFFAOYSA-N
MW501.61 g/mol
LogP3.49
Rot. Bonds5

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

6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944144) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944144
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC Name6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2=NCCCC2)nc2c1CN(Cc1cn(S(=O)(=O)c3ccccc3)c3ccccc13)CC2
InChIInChI=1S/C27H27N5O3S/c33-27-22-18-31(15-13-23(22)29-26(30-27)24-11-6-7-14-28-24)16-19-17-32(25-12-5-4-10-21(19)25)36(34,35)20-8-2-1-3-9-20/h1-5,8-10,12,17H,6-7,11,13-16,18H2,(H,29,30,33)
InChIKeyAYFQAONZWKFOPX-UHFFFAOYSA-N
XLogP3.49
TPSA100.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912650
6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944140
6-[(2,4-dihydroxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916972
6-[(1-methylbenzimidazol-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862296
6-[(7-methyl-1H-indol-3-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861676
6-[(5-methoxy-1-methylindol-3-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943086
6-(1H-pyrrol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861059
6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916992
6-[(5-phenylfuran-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943365
6-(furan-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860879
6-[(4-pyrrolidin-1-ylphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919268
6-[(4-chloro-3-pyridinyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945164

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944144) is 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-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-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2=NCCCC2)nc2c1CN(Cc1cn(S(=O)(=O)c3ccccc3)c3ccccc13)CC2.
What is the InChIKey of 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AYFQAONZWKFOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c33-27-22-18-31(15-13-23(22)29-26(30-27)24-11-6-7-14-28-24)16-19-17-32(25-12-5-4-10-21(19)25)36(34,35)20-8-2-1-3-9-20/h1-5,8-10,12,17H,6-7,11,13-16,18H2,(H,29,30,33).
What are the key properties of 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 501.61 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).