benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C37H40FN7O3 — CID 140851410

IUPACbenzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccc(F)cc13)C2
InChIInChI=1S/C37H40FN7O3/c1-42-17-6-10-30(42)25-47-36-40-33-23-43(34-11-5-9-27-12-13-28(38)21-32(27)34)18-15-31(33)35(41-36)44-19-20-45(29(22-44)14-16-39)37(46)48-24-26-7-3-2-4-8-26/h2-5,7-9,11-13,21,29-30H,6,10,14-15,17-20,22-25H2,1H3/t29-,30-/m0/s1
InChIKeyPDNQZUDPBOXFPH-KYJUHHDHSA-N
MW649.77 g/mol
LogP5.55
Rot. Bonds8

About benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 140851410) has the molecular formula C37H40FN7O3 and a molecular weight of 649.77 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID140851410
Molecular FormulaC37H40FN7O3
Molecular Weight649.77 g/mol
Exact Mass649.32
IUPAC Namebenzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccc(F)cc13)C2
InChIInChI=1S/C37H40FN7O3/c1-42-17-6-10-30(42)25-47-36-40-33-23-43(34-11-5-9-27-12-13-28(38)21-32(27)34)18-15-31(33)35(41-36)44-19-20-45(29(22-44)14-16-39)37(46)48-24-26-7-3-2-4-8-26/h2-5,7-9,11-13,21,29-30H,6,10,14-15,17-20,22-25H2,1H3/t29-,30-/m0/s1
InChIKeyPDNQZUDPBOXFPH-KYJUHHDHSA-N
XLogP5.55
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.77
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 140851410) is benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cccc3ccc(F)cc13)C2.
What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is PDNQZUDPBOXFPH-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H40FN7O3/c1-42-17-6-10-30(42)25-47-36-40-33-23-43(34-11-5-9-27-12-13-28(38)21-32(27)34)18-15-31(33)35(41-36)44-19-20-45(29(22-44)14-16-39)37(46)48-24-26-7-3-2-4-8-26/h2-5,7-9,11-13,21,29-30H,6,10,14-15,17-20,22-25H2,1H3/t29-,30-/m0/s1.
What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 649.77 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(cyanomethyl)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 140851410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).