5-[3-[[1-[(2S)-2-amino-3-hydroxypropanoyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide

C30H29N7O4 — CID 126546009

About 5-[3-[[1-[(2S)-2-amino-3-hydroxypropanoyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide

5-[3-[[1-[(2S)-2-amino-3-hydroxypropanoyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide (PubChem CID 126546009) has the molecular formula C30H29N7O4 and a molecular weight of 551.61 g/mol. Its IUPAC name is 5-[3-[[1-[(2S)-2-amino-3-hydroxypropanoyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[[1-[(2S)-2-amino-3-hydroxypropanoyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide
• PubChem CID: 126546009
• Molecular Formula: C30H29N7O4
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.23
• IUPAC Name: 5-[3-[[1-[(2S)-2-amino-3-hydroxypropanoyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide
• SMILES: NC(=O)c1ccc(-c2c(CN3C(=O)C4(CCN(C(=O)[C@@H](N)CO)CC4)c4ccncc43)ncc3ccccc23)cn1
• InChI: InChI=1S/C30H29N7O4/c31-22(17-38)28(40)36-11-8-30(9-12-36)21-7-10-33-15-25(21)37(29(30)41)16-24-26(19-5-6-23(27(32)39)34-14-19)20-4-2-1-3-18(20)13-35-24/h1-7,10,13-15,22,38H,8-9,11-12,16-17,31H2,(H2,32,39)/t22-/m0/s1
• InChIKey: HEUNGBWKIDHFAS-QFIPXVFZSA-N
• XLogP: 1.52
• TPSA: 168.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-[(2S)-2-amino-3-hydroxypropanoyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide?

The IUPAC name of 5-[3-[[1-[(2S)-2-amino-3-hydroxypropanoyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide (CID 126546009) is 5-[3-[[1-[(2S)-2-amino-3-hydroxypropanoyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[3-[[1-[(2S)-2-amino-3-hydroxypropanoyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide?

The canonical SMILES for 5-[3-[[1-[(2S)-2-amino-3-hydroxypropanoyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide is NC(=O)c1ccc(-c2c(CN3C(=O)C4(CCN(C(=O)[C@@H](N)CO)CC4)c4ccncc43)ncc3ccccc23)cn1.

What is the InChIKey of 5-[3-[[1-[(2S)-2-amino-3-hydroxypropanoyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide?

The InChIKey is HEUNGBWKIDHFAS-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H29N7O4/c31-22(17-38)28(40)36-11-8-30(9-12-36)21-7-10-33-15-25(21)37(29(30)41)16-24-26(19-5-6-23(27(32)39)34-14-19)20-4-2-1-3-18(20)13-35-24/h1-7,10,13-15,22,38H,8-9,11-12,16-17,31H2,(H2,32,39)/t22-/m0/s1.

What are the key properties of 5-[3-[[1-[(2S)-2-amino-3-hydroxypropanoyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide?

5-[3-[[1-[(2S)-2-amino-3-hydroxypropanoyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide has a molecular weight of 551.61 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[1-[(2S)-2-amino-3-hydroxypropanoyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl]methyl]isoquinolin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 126546009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).