benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C41H45F2N7O5 — CID 134340363

IUPACbenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccccc13)C2
InChIInChI=1S/C41H45F2N7O5/c1-40(2,3)55-39(52)50-27-41(42,43)22-31(50)26-53-37-45-34-24-47(35-15-9-13-29-12-7-8-14-32(29)35)19-17-33(34)36(46-37)48-20-21-49(30(23-48)16-18-44)38(51)54-25-28-10-5-4-6-11-28/h4-15,30-31H,16-17,19-27H2,1-3H3/t30-,31-/m0/s1
InChIKeyFELUMTNDGGBZHE-CONSDPRKSA-N
MW753.85 g/mol
LogP6.96
Rot. Bonds8

About benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134340363) has the molecular formula C41H45F2N7O5 and a molecular weight of 753.85 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID134340363
Molecular FormulaC41H45F2N7O5
Molecular Weight753.85 g/mol
Exact Mass753.35
IUPAC Namebenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccccc13)C2
InChIInChI=1S/C41H45F2N7O5/c1-40(2,3)55-39(52)50-27-41(42,43)22-31(50)26-53-37-45-34-24-47(35-15-9-13-29-12-7-8-14-32(29)35)19-17-33(34)36(46-37)48-20-21-49(30(23-48)16-18-44)38(51)54-25-28-10-5-4-6-11-28/h4-15,30-31H,16-17,19-27H2,1-3H3/t30-,31-/m0/s1
InChIKeyFELUMTNDGGBZHE-CONSDPRKSA-N
XLogP6.96
TPSA124.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.85
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134340363) is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.
What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is FELUMTNDGGBZHE-CONSDPRKSA-N. The full InChI is InChI=1S/C41H45F2N7O5/c1-40(2,3)55-39(52)50-27-41(42,43)22-31(50)26-53-37-45-34-24-47(35-15-9-13-29-12-7-8-14-32(29)35)19-17-33(34)36(46-37)48-20-21-49(30(23-48)16-18-44)38(51)54-25-28-10-5-4-6-11-28/h4-15,30-31H,16-17,19-27H2,1-3H3/t30-,31-/m0/s1.
What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 753.85 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134340363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).