6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-2-pyrrolidin-1-yl-1,3-diazinane-4-carboxamide

C30H54N8O5 — CID 167362472

About 6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-2-pyrrolidin-1-yl-1,3-diazinane-4-carboxamide

6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-2-pyrrolidin-1-yl-1,3-diazinane-4-carboxamide (PubChem CID 167362472) has the molecular formula C30H54N8O5 and a molecular weight of 606.81 g/mol. Its IUPAC name is 6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-2-pyrrolidin-1-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-2-pyrrolidin-1-yl-1,3-diazinane-4-carboxamide
• PubChem CID: 167362472
• Molecular Formula: C30H54N8O5
• Molecular Weight: 606.81 g/mol
• Exact Mass: 606.42
• IUPAC Name: 6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-2-pyrrolidin-1-yl-1,3-diazinane-4-carboxamide
• SMILES: CC(=O)N1CC(NC2CC(C(=O)NC[C@@H](O)[C@@H]3CC4CCC(OCC5OCNC5C)CC4CN3)NC(N3CCCC3)N2)C1
• InChI: InChI=1S/C30H54N8O5/c1-18-27(43-17-33-18)16-42-23-6-5-20-10-24(31-12-21(20)9-23)26(40)13-32-29(41)25-11-28(34-22-14-38(15-22)19(2)39)36-30(35-25)37-7-3-4-8-37/h18,20-28,30-31,33-36,40H,3-17H2,1-2H3,(H,32,41)/t18?,20?,21?,23?,24-,25?,26+,27?,28?,30?/m0/s1
• InChIKey: CPORFRGYZDZHKE-SLVFMQDESA-N
• XLogP: -1.56
• TPSA: 151.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.81
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-2-pyrrolidin-1-yl-1,3-diazinane-4-carboxamide?

The IUPAC name of 6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-2-pyrrolidin-1-yl-1,3-diazinane-4-carboxamide (CID 167362472) is 6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-2-pyrrolidin-1-yl-1,3-diazinane-4-carboxamide.

What is the SMILES notation for 6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-2-pyrrolidin-1-yl-1,3-diazinane-4-carboxamide?

The canonical SMILES for 6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-2-pyrrolidin-1-yl-1,3-diazinane-4-carboxamide is CC(=O)N1CC(NC2CC(C(=O)NC[C@@H](O)[C@@H]3CC4CCC(OCC5OCNC5C)CC4CN3)NC(N3CCCC3)N2)C1.

What is the InChIKey of 6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-2-pyrrolidin-1-yl-1,3-diazinane-4-carboxamide?

The InChIKey is CPORFRGYZDZHKE-SLVFMQDESA-N. The full InChI is InChI=1S/C30H54N8O5/c1-18-27(43-17-33-18)16-42-23-6-5-20-10-24(31-12-21(20)9-23)26(40)13-32-29(41)25-11-28(34-22-14-38(15-22)19(2)39)36-30(35-25)37-7-3-4-8-37/h18,20-28,30-31,33-36,40H,3-17H2,1-2H3,(H,32,41)/t18?,20?,21?,23?,24-,25?,26+,27?,28?,30?/m0/s1.

What are the key properties of 6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-2-pyrrolidin-1-yl-1,3-diazinane-4-carboxamide?

6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-2-pyrrolidin-1-yl-1,3-diazinane-4-carboxamide has a molecular weight of 606.81 g/mol, XLogP of -1.56, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-acetylazetidin-3-yl)amino]-N-[(2R)-2-hydroxy-2-[(3S)-7-[(4-methyl-1,3-oxazolidin-5-yl)methoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethyl]-2-pyrrolidin-1-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 167362472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).