(2S)-N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]oxolane-2-carboxamide

C21H24N4O4 — CID 95551848

About (2S)-N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]oxolane-2-carboxamide

(2S)-N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]oxolane-2-carboxamide (PubChem CID 95551848) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is (2S)-N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]oxolane-2-carboxamide
• PubChem CID: 95551848
• Molecular Formula: C21H24N4O4
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.18
• IUPAC Name: (2S)-N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]oxolane-2-carboxamide
• SMILES: COc1nc2c(cc1CNC(=O)[C@@H]1CCCO1)C(=O)N(CCc1ccccn1)C2
• InChI: InChI=1S/C21H24N4O4/c1-28-20-14(12-23-19(26)18-6-4-10-29-18)11-16-17(24-20)13-25(21(16)27)9-7-15-5-2-3-8-22-15/h2-3,5,8,11,18H,4,6-7,9-10,12-13H2,1H3,(H,23,26)/t18-/m0/s1
• InChIKey: GEDMSEIILXNJKX-SFHVURJKSA-N
• XLogP: 1.48
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]oxolane-2-carboxamide?

The IUPAC name of (2S)-N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]oxolane-2-carboxamide (CID 95551848) is (2S)-N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]oxolane-2-carboxamide.

What is the SMILES notation for (2S)-N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]oxolane-2-carboxamide?

The canonical SMILES for (2S)-N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]oxolane-2-carboxamide is COc1nc2c(cc1CNC(=O)[C@@H]1CCCO1)C(=O)N(CCc1ccccn1)C2.

What is the InChIKey of (2S)-N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]oxolane-2-carboxamide?

The InChIKey is GEDMSEIILXNJKX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-28-20-14(12-23-19(26)18-6-4-10-29-18)11-16-17(24-20)13-25(21(16)27)9-7-15-5-2-3-8-22-15/h2-3,5,8,11,18H,4,6-7,9-10,12-13H2,1H3,(H,23,26)/t18-/m0/s1.

What are the key properties of (2S)-N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]oxolane-2-carboxamide?

(2S)-N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]oxolane-2-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 95551848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).