3-[(isoquinoline-1-carbonylamino)methyl]-5-[(3-methylphenyl)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide

C38H47BN4O5 — CID 170550370

About 3-[(isoquinoline-1-carbonylamino)methyl]-5-[(3-methylphenyl)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide

3-[(isoquinoline-1-carbonylamino)methyl]-5-[(3-methylphenyl)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide (PubChem CID 170550370) has the molecular formula C38H47BN4O5 and a molecular weight of 650.63 g/mol. Its IUPAC name is 3-[(isoquinoline-1-carbonylamino)methyl]-5-[(3-methylphenyl)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(isoquinoline-1-carbonylamino)methyl]-5-[(3-methylphenyl)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide
• PubChem CID: 170550370
• Molecular Formula: C38H47BN4O5
• Molecular Weight: 650.63 g/mol
• Exact Mass: 650.36
• IUPAC Name: 3-[(isoquinoline-1-carbonylamino)methyl]-5-[(3-methylphenyl)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide
• SMILES: Cc1cccc(CC2(C(=O)N[C@@H](CC(C)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)CC(CNC(=O)c3nccc4ccccc34)=NO2)c1
• InChI: InChI=1S/C38H47BN4O5/c1-23(2)16-32(39-46-31-19-27-18-30(36(27,4)5)37(31,6)47-39)42-35(45)38(20-25-11-9-10-24(3)17-25)21-28(43-48-38)22-41-34(44)33-29-13-8-7-12-26(29)14-15-40-33/h7-15,17,23,27,30-32H,16,18-22H2,1-6H3,(H,41,44)(H,42,45)/t27-,30-,31+,32-,37-,38?/m0/s1
• InChIKey: UWZQSDPWOPNDTN-XLZCDUCYSA-N
• XLogP: 5.83
• TPSA: 111.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(isoquinoline-1-carbonylamino)methyl]-5-[(3-methylphenyl)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-[(isoquinoline-1-carbonylamino)methyl]-5-[(3-methylphenyl)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide (CID 170550370) is 3-[(isoquinoline-1-carbonylamino)methyl]-5-[(3-methylphenyl)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-[(isoquinoline-1-carbonylamino)methyl]-5-[(3-methylphenyl)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-[(isoquinoline-1-carbonylamino)methyl]-5-[(3-methylphenyl)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide is Cc1cccc(CC2(C(=O)N[C@@H](CC(C)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)CC(CNC(=O)c3nccc4ccccc34)=NO2)c1.

What is the InChIKey of 3-[(isoquinoline-1-carbonylamino)methyl]-5-[(3-methylphenyl)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide?

The InChIKey is UWZQSDPWOPNDTN-XLZCDUCYSA-N. The full InChI is InChI=1S/C38H47BN4O5/c1-23(2)16-32(39-46-31-19-27-18-30(36(27,4)5)37(31,6)47-39)42-35(45)38(20-25-11-9-10-24(3)17-25)21-28(43-48-38)22-41-34(44)33-29-13-8-7-12-26(29)14-15-40-33/h7-15,17,23,27,30-32H,16,18-22H2,1-6H3,(H,41,44)(H,42,45)/t27-,30-,31+,32-,37-,38?/m0/s1.

What are the key properties of 3-[(isoquinoline-1-carbonylamino)methyl]-5-[(3-methylphenyl)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide?

3-[(isoquinoline-1-carbonylamino)methyl]-5-[(3-methylphenyl)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide has a molecular weight of 650.63 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(isoquinoline-1-carbonylamino)methyl]-5-[(3-methylphenyl)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 170550370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).