1-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methyl]-1-methyl-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea

C29H41BN4O4 — CID 142596264

About 1-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methyl]-1-methyl-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea

1-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methyl]-1-methyl-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea (PubChem CID 142596264) has the molecular formula C29H41BN4O4 and a molecular weight of 520.48 g/mol. Its IUPAC name is 1-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methyl]-1-methyl-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methyl]-1-methyl-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea
• PubChem CID: 142596264
• Molecular Formula: C29H41BN4O4
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.32
• IUPAC Name: 1-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methyl]-1-methyl-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea
• SMILES: CN(C[C@H]1CCCCN1C(=O)CC#N)C(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C29H41BN4O4/c1-28(2)21-17-23(28)29(3)24(18-21)37-30(38-29)25(16-20-10-6-5-7-11-20)32-27(36)33(4)19-22-12-8-9-15-34(22)26(35)13-14-31/h5-7,10-11,21-25H,8-9,12-13,15-19H2,1-4H3,(H,32,36)/t21-,22+,23-,24+,25-,29-/m0/s1
• InChIKey: MNUWUTVZMJZHIP-NMSYFLLASA-N
• XLogP: 3.80
• TPSA: 94.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methyl]-1-methyl-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea?

The IUPAC name of 1-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methyl]-1-methyl-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea (CID 142596264) is 1-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methyl]-1-methyl-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea.

What is the SMILES notation for 1-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methyl]-1-methyl-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea?

The canonical SMILES for 1-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methyl]-1-methyl-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea is CN(C[C@H]1CCCCN1C(=O)CC#N)C(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of 1-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methyl]-1-methyl-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea?

The InChIKey is MNUWUTVZMJZHIP-NMSYFLLASA-N. The full InChI is InChI=1S/C29H41BN4O4/c1-28(2)21-17-23(28)29(3)24(18-21)37-30(38-29)25(16-20-10-6-5-7-11-20)32-27(36)33(4)19-22-12-8-9-15-34(22)26(35)13-14-31/h5-7,10-11,21-25H,8-9,12-13,15-19H2,1-4H3,(H,32,36)/t21-,22+,23-,24+,25-,29-/m0/s1.

What are the key properties of 1-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methyl]-1-methyl-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea?

1-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methyl]-1-methyl-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea has a molecular weight of 520.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R)-1-(2-cyanoacetyl)piperidin-2-yl]methyl]-1-methyl-3-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea is sourced from PubChem (CID 142596264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).