5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide

C30H39N5O4 — CID 171086405

About 5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide

5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide (PubChem CID 171086405) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is 5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
• PubChem CID: 171086405
• Molecular Formula: C30H39N5O4
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: 5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
• SMILES: COc1cc(-c2cnn(C)c2)cc([C@@H](C)NC(=O)c2cc(N3C[C@H]4CC[C@@H](C3)N4C[C@@H](O)CO)ccc2C)c1
• InChI: InChI=1S/C30H39N5O4/c1-19-5-6-24(34-15-25-7-8-26(16-34)35(25)17-27(37)18-36)12-29(19)30(38)32-20(2)21-9-22(11-28(10-21)39-4)23-13-31-33(3)14-23/h5-6,9-14,20,25-27,36-37H,7-8,15-18H2,1-4H3,(H,32,38)/t20-,25-,26+,27-/m1/s1
• InChIKey: QUTGLCSNRRFBOY-YBJJANMISA-N
• XLogP: 2.90
• TPSA: 103.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?

The IUPAC name of 5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide (CID 171086405) is 5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide.

What is the SMILES notation for 5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?

The canonical SMILES for 5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide is COc1cc(-c2cnn(C)c2)cc([C@@H](C)NC(=O)c2cc(N3C[C@H]4CC[C@@H](C3)N4C[C@@H](O)CO)ccc2C)c1.

What is the InChIKey of 5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?

The InChIKey is QUTGLCSNRRFBOY-YBJJANMISA-N. The full InChI is InChI=1S/C30H39N5O4/c1-19-5-6-24(34-15-25-7-8-26(16-34)35(25)17-27(37)18-36)12-29(19)30(38)32-20(2)21-9-22(11-28(10-21)39-4)23-13-31-33(3)14-23/h5-6,9-14,20,25-27,36-37H,7-8,15-18H2,1-4H3,(H,32,38)/t20-,25-,26+,27-/m1/s1.

What are the key properties of 5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide?

5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide has a molecular weight of 533.67 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,5R)-8-[(2R)-2,3-dihydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 171086405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).