N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)azetidin-3-yl]amino]piperidine-4-carboxamide

C30H54N6O5 — CID 167367698

About N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)azetidin-3-yl]amino]piperidine-4-carboxamide

N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)azetidin-3-yl]amino]piperidine-4-carboxamide (PubChem CID 167367698) has the molecular formula C30H54N6O5 and a molecular weight of 578.80 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)azetidin-3-yl]amino]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)azetidin-3-yl]amino]piperidine-4-carboxamide
• PubChem CID: 167367698
• Molecular Formula: C30H54N6O5
• Molecular Weight: 578.80 g/mol
• Exact Mass: 578.42
• IUPAC Name: N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)azetidin-3-yl]amino]piperidine-4-carboxamide
• SMILES: CC(C)C(=O)N1CC(NC2CC(C(=O)NC[C@H](O)CN3CCC4C(CCC(OCC5CNCO5)C4C)C3)CCN2)C1
• InChI: InChI=1S/C30H54N6O5/c1-19(2)30(39)36-14-23(15-36)34-28-10-21(6-8-32-28)29(38)33-11-24(37)16-35-9-7-26-20(3)27(5-4-22(26)13-35)40-17-25-12-31-18-41-25/h19-28,31-32,34,37H,4-18H2,1-3H3,(H,33,38)/t20?,21?,22?,24-,25?,26?,27?,28?/m0/s1
• InChIKey: OUXSTAGIGKLGTB-DNTZWOGASA-N
• XLogP: -0.06
• TPSA: 127.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.80
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)azetidin-3-yl]amino]piperidine-4-carboxamide?

The IUPAC name of N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)azetidin-3-yl]amino]piperidine-4-carboxamide (CID 167367698) is N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)azetidin-3-yl]amino]piperidine-4-carboxamide.

What is the SMILES notation for N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)azetidin-3-yl]amino]piperidine-4-carboxamide?

The canonical SMILES for N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)azetidin-3-yl]amino]piperidine-4-carboxamide is CC(C)C(=O)N1CC(NC2CC(C(=O)NC[C@H](O)CN3CCC4C(CCC(OCC5CNCO5)C4C)C3)CCN2)C1.

What is the InChIKey of N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)azetidin-3-yl]amino]piperidine-4-carboxamide?

The InChIKey is OUXSTAGIGKLGTB-DNTZWOGASA-N. The full InChI is InChI=1S/C30H54N6O5/c1-19(2)30(39)36-14-23(15-36)34-28-10-21(6-8-32-28)29(38)33-11-24(37)16-35-9-7-26-20(3)27(5-4-22(26)13-35)40-17-25-12-31-18-41-25/h19-28,31-32,34,37H,4-18H2,1-3H3,(H,33,38)/t20?,21?,22?,24-,25?,26?,27?,28?/m0/s1.

What are the key properties of N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)azetidin-3-yl]amino]piperidine-4-carboxamide?

N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)azetidin-3-yl]amino]piperidine-4-carboxamide has a molecular weight of 578.80 g/mol, XLogP of -0.06, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazolidin-5-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-2-[[1-(2-methylpropanoyl)azetidin-3-yl]amino]piperidine-4-carboxamide is sourced from PubChem (CID 167367698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).