benzyl (2S)-2-(cyanomethyl)-4-(2'-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate

C31H30N6O3 — CID 171430073

About benzyl (2S)-2-(cyanomethyl)-4-(2'-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-(2'-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate (PubChem CID 171430073) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-(2'-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-(2'-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate
• PubChem CID: 171430073
• Molecular Formula: C31H30N6O3
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.24
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-(2'-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate
• SMILES: N#CC[C@H]1CN(c2nc(C#N)nc3c2CCC2(CCCc4ccccc42)O3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H30N6O3/c32-16-13-24-20-36(17-18-37(24)30(38)39-21-22-7-2-1-3-8-22)28-25-12-15-31(40-29(25)35-27(19-33)34-28)14-6-10-23-9-4-5-11-26(23)31/h1-5,7-9,11,24H,6,10,12-15,17-18,20-21H2/t24-,31?/m0/s1
• InChIKey: ZYKHCWKCULXDHB-ACXKHFGCSA-N
• XLogP: 4.65
• TPSA: 115.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-(2'-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-(2'-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate (CID 171430073) is benzyl (2S)-2-(cyanomethyl)-4-(2'-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-(2'-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-(2'-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate is N#CC[C@H]1CN(c2nc(C#N)nc3c2CCC2(CCCc4ccccc42)O3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-(2'-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate?

The InChIKey is ZYKHCWKCULXDHB-ACXKHFGCSA-N. The full InChI is InChI=1S/C31H30N6O3/c32-16-13-24-20-36(17-18-37(24)30(38)39-21-22-7-2-1-3-8-22)28-25-12-15-31(40-29(25)35-27(19-33)34-28)14-6-10-23-9-4-5-11-26(23)31/h1-5,7-9,11,24H,6,10,12-15,17-18,20-21H2/t24-,31?/m0/s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-(2'-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate?

benzyl (2S)-2-(cyanomethyl)-4-(2'-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate has a molecular weight of 534.62 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-(2'-cyanospiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate is sourced from PubChem (CID 171430073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).