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

C32H35N5O3S — CID 171430087

IUPACbenzyl (2S)-2-(cyanomethyl)-4-(5-methyl-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCC1(CCCc3cccc(C)c31)O2
InChIInChI=1S/C32H35N5O3S/c1-22-8-6-11-24-12-7-15-32(27(22)24)16-13-26-28(34-30(41-2)35-29(26)40-32)36-18-19-37(25(20-36)14-17-33)31(38)39-21-23-9-4-3-5-10-23/h3-6,8-11,25H,7,12-16,18-21H2,1-2H3/t25-,32?/m0/s1
InChIKeyITMRTXFOGDVMAO-HKIGIVDHSA-N
MW569.73 g/mol
LogP5.80
Rot. Bonds5

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

benzyl (2S)-2-(cyanomethyl)-4-(5-methyl-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate (PubChem CID 171430087) has the molecular formula C32H35N5O3S and a molecular weight of 569.73 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-(5-methyl-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(cyanomethyl)-4-(5-methyl-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate
PubChem CID171430087
Molecular FormulaC32H35N5O3S
Molecular Weight569.73 g/mol
Exact Mass569.25
IUPAC Namebenzyl (2S)-2-(cyanomethyl)-4-(5-methyl-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCC1(CCCc3cccc(C)c31)O2
InChIInChI=1S/C32H35N5O3S/c1-22-8-6-11-24-12-7-15-32(27(22)24)16-13-26-28(34-30(41-2)35-29(26)40-32)36-18-19-37(25(20-36)14-17-33)31(38)39-21-23-9-4-3-5-10-23/h3-6,8-11,25H,7,12-16,18-21H2,1-2H3/t25-,32?/m0/s1
InChIKeyITMRTXFOGDVMAO-HKIGIVDHSA-N
XLogP5.80
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate
CID 171430072
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
(2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid
CID 174225814
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
(2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid
CID 174225809
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
benzyl (2S)-2-(cyanomethyl)-4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519897
methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate
CID 175177414
2-[(2S)-4-[2'-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171430074
5-methyl-4'-piperazin-1-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-2'-carboxylic acid
CID 163374795
2-[(2S)-4-[(4S)-2'-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171904196
benzyl (2S)-2-(cyanomethyl)-4-[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxospiro[7,8-dihydro-5H-pyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-4-yl]piperazine-1-carboxylate
CID 156635023

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-(5-methyl-2'-methylsulfanylspiro[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-(5-methyl-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate (CID 171430087) is benzyl (2S)-2-(cyanomethyl)-4-(5-methyl-2'-methylsulfanylspiro[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-(5-methyl-2'-methylsulfanylspiro[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-(5-methyl-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate is CSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCC1(CCCc3cccc(C)c31)O2.
What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-(5-methyl-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate?
The InChIKey is ITMRTXFOGDVMAO-HKIGIVDHSA-N. The full InChI is InChI=1S/C32H35N5O3S/c1-22-8-6-11-24-12-7-15-32(27(22)24)16-13-26-28(34-30(41-2)35-29(26)40-32)36-18-19-37(25(20-36)14-17-33)31(38)39-21-23-9-4-3-5-10-23/h3-6,8-11,25H,7,12-16,18-21H2,1-2H3/t25-,32?/m0/s1.
What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-(5-methyl-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate?
benzyl (2S)-2-(cyanomethyl)-4-(5-methyl-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate has a molecular weight of 569.73 g/mol, XLogP of 5.80, 5 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-(5-methyl-2'-methylsulfanylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl)piperazine-1-carboxylate is sourced from PubChem (CID 171430087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).