(2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C24H26ClN5O2S — CID 166665072

About (2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

(2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 166665072) has the molecular formula C24H26ClN5O2S and a molecular weight of 484.03 g/mol. Its IUPAC name is (2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• PubChem CID: 166665072
• Molecular Formula: C24H26ClN5O2S
• Molecular Weight: 484.03 g/mol
• Exact Mass: 483.15
• IUPAC Name: (2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• SMILES: CSc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CC[C@@]1(CCc3c(Cl)cccc31)C2
• InChI: InChI=1S/C24H26ClN5O2S/c1-33-22-27-20-13-24(8-5-16-18(24)3-2-4-19(16)25)9-6-17(20)21(28-22)29-11-12-30(23(31)32)15(14-29)7-10-26/h2-4,15H,5-9,11-14H2,1H3,(H,31,32)/t15-,24-/m0/s1
• InChIKey: LYENMJKDYMMXEY-OWJWWREXSA-N
• XLogP: 4.31
• TPSA: 93.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.03
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The IUPAC name of (2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 166665072) is (2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

What is the SMILES notation for (2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CSc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CC[C@@]1(CCc3c(Cl)cccc31)C2.

What is the InChIKey of (2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The InChIKey is LYENMJKDYMMXEY-OWJWWREXSA-N. The full InChI is InChI=1S/C24H26ClN5O2S/c1-33-22-27-20-13-24(8-5-16-18(24)3-2-4-19(16)25)9-6-17(20)21(28-22)29-11-12-30(23(31)32)15(14-29)7-10-26/h2-4,15H,5-9,11-14H2,1H3,(H,31,32)/t15-,24-/m0/s1.

What are the key properties of (2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

(2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 484.03 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 166665072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).