(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxo-1'-phenylspiro[6,8-dihydro-5H-quinazoline-7,4'-pyrrolidine]-4-yl]piperazine-1-carboxylic acid

C30H37N7O4 — CID 175264395

About (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxo-1'-phenylspiro[6,8-dihydro-5H-quinazoline-7,4'-pyrrolidine]-4-yl]piperazine-1-carboxylic acid

(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxo-1'-phenylspiro[6,8-dihydro-5H-quinazoline-7,4'-pyrrolidine]-4-yl]piperazine-1-carboxylic acid (PubChem CID 175264395) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxo-1'-phenylspiro[6,8-dihydro-5H-quinazoline-7,4'-pyrrolidine]-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxo-1'-phenylspiro[6,8-dihydro-5H-quinazoline-7,4'-pyrrolidine]-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 175264395
• Molecular Formula: C30H37N7O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxo-1'-phenylspiro[6,8-dihydro-5H-quinazoline-7,4'-pyrrolidine]-4-yl]piperazine-1-carboxylic acid
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCC1(CC(=O)N(c3ccccc3)C1)C2
• InChI: InChI=1S/C30H37N7O4/c1-34-13-5-8-23(34)19-41-28-32-25-16-30(17-26(38)37(20-30)21-6-3-2-4-7-21)11-9-24(25)27(33-28)35-14-15-36(29(39)40)22(18-35)10-12-31/h2-4,6-7,22-23H,5,8-11,13-20H2,1H3,(H,39,40)/t22-,23-,30?/m0/s1
• InChIKey: BIIJYAAXARKJSE-ADQBINQZSA-N
• XLogP: 2.94
• TPSA: 126.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxo-1'-phenylspiro[6,8-dihydro-5H-quinazoline-7,4'-pyrrolidine]-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxo-1'-phenylspiro[6,8-dihydro-5H-quinazoline-7,4'-pyrrolidine]-4-yl]piperazine-1-carboxylic acid (CID 175264395) is (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxo-1'-phenylspiro[6,8-dihydro-5H-quinazoline-7,4'-pyrrolidine]-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxo-1'-phenylspiro[6,8-dihydro-5H-quinazoline-7,4'-pyrrolidine]-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxo-1'-phenylspiro[6,8-dihydro-5H-quinazoline-7,4'-pyrrolidine]-4-yl]piperazine-1-carboxylic acid is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCC1(CC(=O)N(c3ccccc3)C1)C2.

What is the InChIKey of (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxo-1'-phenylspiro[6,8-dihydro-5H-quinazoline-7,4'-pyrrolidine]-4-yl]piperazine-1-carboxylic acid?

The InChIKey is BIIJYAAXARKJSE-ADQBINQZSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-34-13-5-8-23(34)19-41-28-32-25-16-30(17-26(38)37(20-30)21-6-3-2-4-7-21)11-9-24(25)27(33-28)35-14-15-36(29(39)40)22(18-35)10-12-31/h2-4,6-7,22-23H,5,8-11,13-20H2,1H3,(H,39,40)/t22-,23-,30?/m0/s1.

What are the key properties of (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxo-1'-phenylspiro[6,8-dihydro-5H-quinazoline-7,4'-pyrrolidine]-4-yl]piperazine-1-carboxylic acid?

(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxo-1'-phenylspiro[6,8-dihydro-5H-quinazoline-7,4'-pyrrolidine]-4-yl]piperazine-1-carboxylic acid has a molecular weight of 559.67 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxo-1'-phenylspiro[6,8-dihydro-5H-quinazoline-7,4'-pyrrolidine]-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175264395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).