(4-methylcyclohexyl)-[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone

C27H35N3O5S — CID 121291172

About (4-methylcyclohexyl)-[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone

(4-methylcyclohexyl)-[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone (PubChem CID 121291172) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is (4-methylcyclohexyl)-[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-methylcyclohexyl)-[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone
• PubChem CID: 121291172
• Molecular Formula: C27H35N3O5S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.23
• IUPAC Name: (4-methylcyclohexyl)-[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone
• SMILES: Cc1cc(N2CCOc3ccc(O[C@H]4CCN(C(=O)C5CCC(C)CC5)C4)cc32)cnc1S(C)(=O)=O
• InChI: InChI=1S/C27H35N3O5S/c1-18-4-6-20(7-5-18)27(31)29-11-10-23(17-29)35-22-8-9-25-24(15-22)30(12-13-34-25)21-14-19(2)26(28-16-21)36(3,32)33/h8-9,14-16,18,20,23H,4-7,10-13,17H2,1-3H3/t18?,20?,23-/m0/s1
• InChIKey: WDIUJFJBSZSGAN-PXLSRWGNSA-N
• XLogP: 4.13
• TPSA: 89.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl)-[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone?

The IUPAC name of (4-methylcyclohexyl)-[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone (CID 121291172) is (4-methylcyclohexyl)-[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (4-methylcyclohexyl)-[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone?

The canonical SMILES for (4-methylcyclohexyl)-[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone is Cc1cc(N2CCOc3ccc(O[C@H]4CCN(C(=O)C5CCC(C)CC5)C4)cc32)cnc1S(C)(=O)=O.

What is the InChIKey of (4-methylcyclohexyl)-[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone?

The InChIKey is WDIUJFJBSZSGAN-PXLSRWGNSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-18-4-6-20(7-5-18)27(31)29-11-10-23(17-29)35-22-8-9-25-24(15-22)30(12-13-34-25)21-14-19(2)26(28-16-21)36(3,32)33/h8-9,14-16,18,20,23H,4-7,10-13,17H2,1-3H3/t18?,20?,23-/m0/s1.

What are the key properties of (4-methylcyclohexyl)-[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone?

(4-methylcyclohexyl)-[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone has a molecular weight of 513.66 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylcyclohexyl)-[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 121291172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).