[(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate

C30H33N4O6S+ — CID 172622701

About [(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate

[(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate (PubChem CID 172622701) has the molecular formula C30H33N4O6S+ and a molecular weight of 577.68 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate
• PubChem CID: 172622701
• Molecular Formula: C30H33N4O6S+
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.21
• IUPAC Name: [(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate
• SMILES: Cc1noc(C2CCN(c3ccc4c(c3)C=[N+](S(C)(=O)=O)C(=O)C43CC3)CC2)c1NC(=O)O[C@H](C)c1ccccc1
• InChI: InChI=1S/C30H32N4O6S/c1-19-26(31-29(36)39-20(2)21-7-5-4-6-8-21)27(40-32-19)22-11-15-33(16-12-22)24-9-10-25-23(17-24)18-34(41(3,37)38)28(35)30(25)13-14-30/h4-10,17-18,20,22H,11-16H2,1-3H3/p+1/t20-/m1/s1
• InChIKey: PIYOQYMFXQENFT-HXUWFJFHSA-O
• XLogP: 4.64
• TPSA: 121.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate (CID 172622701) is [(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate is Cc1noc(C2CCN(c3ccc4c(c3)C=[N+](S(C)(=O)=O)C(=O)C43CC3)CC2)c1NC(=O)O[C@H](C)c1ccccc1.

What is the InChIKey of [(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate?

The InChIKey is PIYOQYMFXQENFT-HXUWFJFHSA-O. The full InChI is InChI=1S/C30H32N4O6S/c1-19-26(31-29(36)39-20(2)21-7-5-4-6-8-21)27(40-32-19)22-11-15-33(16-12-22)24-9-10-25-23(17-24)18-34(41(3,37)38)28(35)30(25)13-14-30/h4-10,17-18,20,22H,11-16H2,1-3H3/p+1/t20-/m1/s1.

What are the key properties of [(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate?

[(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 577.68 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-phenylethyl] N-[3-methyl-5-[1-(2'-methylsulfonyl-3'-oxospiro[cyclopropane-1,4'-isoquinolin-2-ium]-7'-yl)piperidin-4-yl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 172622701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).