N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-piperidin-1-yl-1,3-diazinane-4-carboxamide

C31H57N7O5 — CID 162458253

About N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-piperidin-1-yl-1,3-diazinane-4-carboxamide

N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-piperidin-1-yl-1,3-diazinane-4-carboxamide (PubChem CID 162458253) has the molecular formula C31H57N7O5 and a molecular weight of 607.84 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-piperidin-1-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-piperidin-1-yl-1,3-diazinane-4-carboxamide
• PubChem CID: 162458253
• Molecular Formula: C31H57N7O5
• Molecular Weight: 607.84 g/mol
• Exact Mass: 607.44
• IUPAC Name: N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-piperidin-1-yl-1,3-diazinane-4-carboxamide
• SMILES: CC1NCOC1COC1CCC2CN(C[C@@H](O)CNC(=O)C3CC(NC4COC4)NC(N4CCCCC4)N3)CCC2C1C
• InChI: InChI=1S/C31H57N7O5/c1-20-25-8-11-37(14-22(25)6-7-27(20)42-18-28-21(2)33-19-43-28)15-24(39)13-32-30(40)26-12-29(34-23-16-41-17-23)36-31(35-26)38-9-4-3-5-10-38/h20-29,31,33-36,39H,3-19H2,1-2H3,(H,32,40)/t20?,21?,22?,24-,25?,26?,27?,28?,29?,31?/m0/s1
• InChIKey: IVAHOUWRDNRZDU-IPNQBLKOSA-N
• XLogP: -0.41
• TPSA: 131.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.84
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-piperidin-1-yl-1,3-diazinane-4-carboxamide?

The IUPAC name of N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-piperidin-1-yl-1,3-diazinane-4-carboxamide (CID 162458253) is N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-piperidin-1-yl-1,3-diazinane-4-carboxamide.

What is the SMILES notation for N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-piperidin-1-yl-1,3-diazinane-4-carboxamide?

The canonical SMILES for N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-piperidin-1-yl-1,3-diazinane-4-carboxamide is CC1NCOC1COC1CCC2CN(C[C@@H](O)CNC(=O)C3CC(NC4COC4)NC(N4CCCCC4)N3)CCC2C1C.

What is the InChIKey of N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-piperidin-1-yl-1,3-diazinane-4-carboxamide?

The InChIKey is IVAHOUWRDNRZDU-IPNQBLKOSA-N. The full InChI is InChI=1S/C31H57N7O5/c1-20-25-8-11-37(14-22(25)6-7-27(20)42-18-28-21(2)33-19-43-28)15-24(39)13-32-30(40)26-12-29(34-23-16-41-17-23)36-31(35-26)38-9-4-3-5-10-38/h20-29,31,33-36,39H,3-19H2,1-2H3,(H,32,40)/t20?,21?,22?,24-,25?,26?,27?,28?,29?,31?/m0/s1.

What are the key properties of N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-piperidin-1-yl-1,3-diazinane-4-carboxamide?

N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-piperidin-1-yl-1,3-diazinane-4-carboxamide has a molecular weight of 607.84 g/mol, XLogP of -0.41, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]propyl]-6-(oxetan-3-ylamino)-2-piperidin-1-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 162458253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).