3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(5-oxo-4H-1,3-oxazol-2-yl)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide

C29H30N6O4 — CID 152962999

About 3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(5-oxo-4H-1,3-oxazol-2-yl)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide

3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(5-oxo-4H-1,3-oxazol-2-yl)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide (PubChem CID 152962999) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(5-oxo-4H-1,3-oxazol-2-yl)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide.

Molecular Properties

• Compound Name: 3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(5-oxo-4H-1,3-oxazol-2-yl)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide
• PubChem CID: 152962999
• Molecular Formula: C29H30N6O4
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.23
• IUPAC Name: 3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(5-oxo-4H-1,3-oxazol-2-yl)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CC4=NCC(=O)O4)CC3)c3ncc(CCC(N)=O)cc32)cc1
• InChI: InChI=1S/C29H30N6O4/c1-18-28(24(36)17-34-11-9-19(10-12-34)14-26-32-16-27(38)39-26)29-23(13-20(15-33-29)3-8-25(30)37)35(18)22-6-4-21(31-2)5-7-22/h4-7,13,15,19H,3,8-12,14,16-17H2,1H3,(H2,30,37)
• InChIKey: UQYNBVJEKFUTAF-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 124.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(5-oxo-4H-1,3-oxazol-2-yl)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide?

The IUPAC name of 3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(5-oxo-4H-1,3-oxazol-2-yl)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide (CID 152962999) is 3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(5-oxo-4H-1,3-oxazol-2-yl)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide.

What is the SMILES notation for 3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(5-oxo-4H-1,3-oxazol-2-yl)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide?

The canonical SMILES for 3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(5-oxo-4H-1,3-oxazol-2-yl)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CC4=NCC(=O)O4)CC3)c3ncc(CCC(N)=O)cc32)cc1.

What is the InChIKey of 3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(5-oxo-4H-1,3-oxazol-2-yl)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide?

The InChIKey is UQYNBVJEKFUTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-18-28(24(36)17-34-11-9-19(10-12-34)14-26-32-16-27(38)39-26)29-23(13-20(15-33-29)3-8-25(30)37)35(18)22-6-4-21(31-2)5-7-22/h4-7,13,15,19H,3,8-12,14,16-17H2,1H3,(H2,30,37).

What are the key properties of 3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(5-oxo-4H-1,3-oxazol-2-yl)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide?

3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(5-oxo-4H-1,3-oxazol-2-yl)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide has a molecular weight of 526.60 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-isocyanophenyl)-2-methyl-3-[2-[4-[(5-oxo-4H-1,3-oxazol-2-yl)methyl]piperidin-1-yl]acetyl]pyrrolo[3,2-b]pyridin-6-yl]propanamide is sourced from PubChem (CID 152962999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).