N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide

C27H35N5O4Si — CID 156794328

About N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide

N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide (PubChem CID 156794328) has the molecular formula C27H35N5O4Si and a molecular weight of 521.69 g/mol. Its IUPAC name is N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
• PubChem CID: 156794328
• Molecular Formula: C27H35N5O4Si
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.25
• IUPAC Name: N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
• SMILES: C[C@H]1CCCN1Cc1cc2cnc(NC(=O)c3ccc4oc(=O)[nH]c4c3)cc2n1COCC[Si](C)(C)C
• InChI: InChI=1S/C27H35N5O4Si/c1-18-6-5-9-31(18)16-21-12-20-15-28-25(14-23(20)32(21)17-35-10-11-37(2,3)4)30-26(33)19-7-8-24-22(13-19)29-27(34)36-24/h7-8,12-15,18H,5-6,9-11,16-17H2,1-4H3,(H,29,34)(H,28,30,33)/t18-/m0/s1
• InChIKey: JFOMEZILPPHVEK-SFHVURJKSA-N
• XLogP: 5.02
• TPSA: 105.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?

The IUPAC name of N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide (CID 156794328) is N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide.

What is the SMILES notation for N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?

The canonical SMILES for N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide is C[C@H]1CCCN1Cc1cc2cnc(NC(=O)c3ccc4oc(=O)[nH]c4c3)cc2n1COCC[Si](C)(C)C.

What is the InChIKey of N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?

The InChIKey is JFOMEZILPPHVEK-SFHVURJKSA-N. The full InChI is InChI=1S/C27H35N5O4Si/c1-18-6-5-9-31(18)16-21-12-20-15-28-25(14-23(20)32(21)17-35-10-11-37(2,3)4)30-26(33)19-7-8-24-22(13-19)29-27(34)36-24/h7-8,12-15,18H,5-6,9-11,16-17H2,1-4H3,(H,29,34)(H,28,30,33)/t18-/m0/s1.

What are the key properties of N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?

N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide has a molecular weight of 521.69 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 156794328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).