1-[(3R)-4-[6-benzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethanone

C37H40N6O3S — CID 71244807

About 1-[(3R)-4-[6-benzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethanone

1-[(3R)-4-[6-benzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethanone (PubChem CID 71244807) has the molecular formula C37H40N6O3S and a molecular weight of 648.83 g/mol. Its IUPAC name is 1-[(3R)-4-[6-benzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-4-[6-benzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethanone
• PubChem CID: 71244807
• Molecular Formula: C37H40N6O3S
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.29
• IUPAC Name: 1-[(3R)-4-[6-benzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2nc(-c3cccc4c3c(C)cn4S(=O)(=O)c3ccc(C)cc3)nc3c2CN(Cc2ccccc2)CC3)[C@H](C)C1
• InChI: InChI=1S/C37H40N6O3S/c1-25-13-15-30(16-14-25)47(45,46)43-21-26(2)35-31(11-8-12-34(35)43)36-38-33-17-18-40(23-29-9-6-5-7-10-29)24-32(33)37(39-36)42-20-19-41(28(4)44)22-27(42)3/h5-16,21,27H,17-20,22-24H2,1-4H3/t27-/m1/s1
• InChIKey: DLJKNBPERFEKPQ-HHHXNRCGSA-N
• XLogP: 5.57
• TPSA: 91.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[6-benzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[(3R)-4-[6-benzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethanone (CID 71244807) is 1-[(3R)-4-[6-benzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(3R)-4-[6-benzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[(3R)-4-[6-benzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(-c3cccc4c3c(C)cn4S(=O)(=O)c3ccc(C)cc3)nc3c2CN(Cc2ccccc2)CC3)[C@H](C)C1.

What is the InChIKey of 1-[(3R)-4-[6-benzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethanone?

The InChIKey is DLJKNBPERFEKPQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H40N6O3S/c1-25-13-15-30(16-14-25)47(45,46)43-21-26(2)35-31(11-8-12-34(35)43)36-38-33-17-18-40(23-29-9-6-5-7-10-29)24-32(33)37(39-36)42-20-19-41(28(4)44)22-27(42)3/h5-16,21,27H,17-20,22-24H2,1-4H3/t27-/m1/s1.

What are the key properties of 1-[(3R)-4-[6-benzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethanone?

1-[(3R)-4-[6-benzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethanone has a molecular weight of 648.83 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-[6-benzyl-2-[3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 71244807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).