benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C27H30N4O5S — CID 131729852

About benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate

benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 131729852) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 131729852
• Molecular Formula: C27H30N4O5S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.19
• IUPAC Name: benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: C[C@H]1C[C@@H](Oc2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H30N4O5S/c1-19-14-22(11-13-30(19)27(32)35-17-20-6-4-3-5-7-20)36-26-16-25(28-18-29-26)31-12-10-21-15-23(37(2,33)34)8-9-24(21)31/h3-9,15-16,18-19,22H,10-14,17H2,1-2H3/t19-,22-/m0/s1
• InChIKey: QMRZNSSDSUDNGY-UGKGYDQZSA-N
• XLogP: 4.14
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 131729852) is benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is C[C@H]1C[C@@H](Oc2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is QMRZNSSDSUDNGY-UGKGYDQZSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-19-14-22(11-13-30(19)27(32)35-17-20-6-4-3-5-7-20)36-26-16-25(28-18-29-26)31-12-10-21-15-23(37(2,33)34)8-9-24(21)31/h3-9,15-16,18-19,22H,10-14,17H2,1-2H3/t19-,22-/m0/s1.

What are the key properties of benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?

benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 522.63 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,4S)-2-methyl-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 131729852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).