tert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C28H36N6O6S — CID 155153138

IUPACtert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(S(C)(=O)=O)nc2N2CCN(CC(=O)OCc3ccccc3)[C@@H](CC#N)C2)C1
InChIInChI=1S/C28H36N6O6S/c1-28(2,3)40-27(36)34-13-11-22-23(17-34)30-26(41(4,37)38)31-25(22)33-15-14-32(21(16-33)10-12-29)18-24(35)39-19-20-8-6-5-7-9-20/h5-9,21H,10-11,13-19H2,1-4H3/t21-/m0/s1
InChIKeyHREOCKZCMMKALS-NRFANRHFSA-N
MW584.70 g/mol
LogP2.32
Rot. Bonds7

About tert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 155153138) has the molecular formula C28H36N6O6S and a molecular weight of 584.70 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID155153138
Molecular FormulaC28H36N6O6S
Molecular Weight584.70 g/mol
Exact Mass584.24
IUPAC Nametert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(nc(S(C)(=O)=O)nc2N2CCN(CC(=O)OCc3ccccc3)[C@@H](CC#N)C2)C1
InChIInChI=1S/C28H36N6O6S/c1-28(2,3)40-27(36)34-13-11-22-23(17-34)30-26(41(4,37)38)31-25(22)33-15-14-32(21(16-33)10-12-29)18-24(35)39-19-20-8-6-5-7-9-20/h5-9,21H,10-11,13-19H2,1-4H3/t21-/m0/s1
InChIKeyHREOCKZCMMKALS-NRFANRHFSA-N
XLogP2.32
TPSA146.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 155153138) is tert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc(S(C)(=O)=O)nc2N2CCN(CC(=O)OCc3ccccc3)[C@@H](CC#N)C2)C1.
What is the InChIKey of tert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is HREOCKZCMMKALS-NRFANRHFSA-N. The full InChI is InChI=1S/C28H36N6O6S/c1-28(2,3)40-27(36)34-13-11-22-23(17-34)30-26(41(4,37)38)31-25(22)33-15-14-32(21(16-33)10-12-29)18-24(35)39-19-20-8-6-5-7-9-20/h5-9,21H,10-11,13-19H2,1-4H3/t21-/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 584.70 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 155153138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).