N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetamide

C33H36BN3O5 — CID 166523968

About N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetamide

N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetamide (PubChem CID 166523968) has the molecular formula C33H36BN3O5 and a molecular weight of 565.48 g/mol. Its IUPAC name is N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetamide
• PubChem CID: 166523968
• Molecular Formula: C33H36BN3O5
• Molecular Weight: 565.48 g/mol
• Exact Mass: 565.27
• IUPAC Name: N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetamide
• SMILES: CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4coc5ccccc45)NC(=O)Cc4c5n(c6ncccc46)CCCC5=O)O[C@@]3(C)[C@H]1C2
• InChI: InChI=1S/C33H36BN3O5/c1-32(2)20-15-26(32)33(3)27(16-20)41-34(42-33)28(14-19-18-40-25-11-5-4-8-21(19)25)36-29(39)17-23-22-9-6-12-35-31(22)37-13-7-10-24(38)30(23)37/h4-6,8-9,11-12,18,20,26-28H,7,10,13-17H2,1-3H3,(H,36,39)/t20-,26-,27+,28-,33-/m0/s1
• InChIKey: LUOPTIGEYLJXME-OQXIOANDSA-N
• XLogP: 5.30
• TPSA: 95.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.48
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
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 N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetamide?

The IUPAC name of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetamide (CID 166523968) is N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetamide.

What is the SMILES notation for N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetamide?

The canonical SMILES for N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetamide is CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4coc5ccccc45)NC(=O)Cc4c5n(c6ncccc46)CCCC5=O)O[C@@]3(C)[C@H]1C2.

What is the InChIKey of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetamide?

The InChIKey is LUOPTIGEYLJXME-OQXIOANDSA-N. The full InChI is InChI=1S/C33H36BN3O5/c1-32(2)20-15-26(32)33(3)27(16-20)41-34(42-33)28(14-19-18-40-25-11-5-4-8-21(19)25)36-29(39)17-23-22-9-6-12-35-31(22)37-13-7-10-24(38)30(23)37/h4-6,8-9,11-12,18,20,26-28H,7,10,13-17H2,1-3H3,(H,36,39)/t20-,26-,27+,28-,33-/m0/s1.

What are the key properties of N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetamide?

N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetamide has a molecular weight of 565.48 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetamide is sourced from PubChem (CID 166523968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).