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

C37H45N5O3S — CID 167092744

About tert-butyl (2S)-2-(cyanomethyl)-4-(8-methyl-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-(8-methyl-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate (PubChem CID 167092744) has the molecular formula C37H45N5O3S and a molecular weight of 639.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-(8-methyl-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-(8-methyl-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate
• PubChem CID: 167092744
• Molecular Formula: C37H45N5O3S
• Molecular Weight: 639.87 g/mol
• Exact Mass: 639.32
• IUPAC Name: tert-butyl (2S)-2-(cyanomethyl)-4-(8-methyl-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(CCCc3c(C)cc(OCc4ccccc4)cc31)C2
• InChI: InChI=1S/C37H45N5O3S/c1-25-20-28(44-24-26-10-7-6-8-11-26)21-31-29(25)12-9-15-37(31)16-13-30-32(22-37)39-34(46-5)40-33(30)41-18-19-42(27(23-41)14-17-38)35(43)45-36(2,3)4/h6-8,10-11,20-21,27H,9,12-16,18-19,22-24H2,1-5H3/t27-,37?/m0/s1
• InChIKey: RINXYQHQVRJOQY-YTCZSSRZSA-N
• XLogP: 7.19
• TPSA: 91.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.87
LogP ≤ 5	7.19
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-(8-methyl-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-(8-methyl-2'-methylsulfanyl-6-phenylmethoxyspiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl)piperazine-1-carboxylate (CID 167092744) is tert-butyl (2S)-2-(cyanomethyl)-4-(8-methyl-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-(8-methyl-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-(8-methyl-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(CCCc3c(C)cc(OCc4ccccc4)cc31)C2.

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

The InChIKey is RINXYQHQVRJOQY-YTCZSSRZSA-N. The full InChI is InChI=1S/C37H45N5O3S/c1-25-20-28(44-24-26-10-7-6-8-11-26)21-31-29(25)12-9-15-37(31)16-13-30-32(22-37)39-34(46-5)40-33(30)41-18-19-42(27(23-41)14-17-38)35(43)45-36(2,3)4/h6-8,10-11,20-21,27H,9,12-16,18-19,22-24H2,1-5H3/t27-,37?/m0/s1.

What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-(8-methyl-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-(8-methyl-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 639.87 g/mol, XLogP of 7.19, 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-(8-methyl-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 167092744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).