tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate

C36H43N5O3S — CID 167092976

About tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate

tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate (PubChem CID 167092976) has the molecular formula C36H43N5O3S and a molecular weight of 625.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate
• PubChem CID: 167092976
• Molecular Formula: C36H43N5O3S
• Molecular Weight: 625.84 g/mol
• Exact Mass: 625.31
• IUPAC Name: tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate
• SMILES: CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCC1(CCCc3ccc(OCc4ccccc4)cc31)C2
• InChI: InChI=1S/C36H43N5O3S/c1-35(2,3)44-34(42)41-20-19-40(23-27(41)15-18-37)32-29-14-17-36(22-31(29)38-33(39-32)45-4)16-8-11-26-12-13-28(21-30(26)36)43-24-25-9-6-5-7-10-25/h5-7,9-10,12-13,21,27H,8,11,14-17,19-20,22-24H2,1-4H3/t27-,36?/m0/s1
• InChIKey: LIHCMRMDFAXEQD-XLYAUNJQSA-N
• XLogP: 6.88
• TPSA: 91.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.84
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate (CID 167092976) is tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate is CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCC1(CCCc3ccc(OCc4ccccc4)cc31)C2.

What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate?

The InChIKey is LIHCMRMDFAXEQD-XLYAUNJQSA-N. The full InChI is InChI=1S/C36H43N5O3S/c1-35(2,3)44-34(42)41-20-19-40(23-27(41)15-18-37)32-29-14-17-36(22-31(29)38-33(39-32)45-4)16-8-11-26-12-13-28(21-30(26)36)43-24-25-9-6-5-7-10-25/h5-7,9-10,12-13,21,27H,8,11,14-17,19-20,22-24H2,1-4H3/t27-,36?/m0/s1.

What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate?

tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate has a molecular weight of 625.84 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(cyanomethyl)-4-(2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate is sourced from PubChem (CID 167092976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).