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

C37H40BrN7O3 — CID 140851426

IUPACbenzyl (2S)-4-[7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Br)c13)C2
InChIInChI=1S/C37H40BrN7O3/c1-42-18-7-12-29(42)25-47-36-40-32-23-43(33-14-6-11-27-10-5-13-31(38)34(27)33)19-16-30(32)35(41-36)44-20-21-45(28(22-44)15-17-39)37(46)48-24-26-8-3-2-4-9-26/h2-6,8-11,13-14,28-29H,7,12,15-16,18-25H2,1H3/t28-,29-/m0/s1
InChIKeyAGIIPIJIQXHKJQ-VMPREFPWSA-N
MW710.68 g/mol
LogP6.17
Rot. Bonds8

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

benzyl (2S)-4-[7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 140851426) has the molecular formula C37H40BrN7O3 and a molecular weight of 710.68 g/mol. Its IUPAC name is benzyl (2S)-4-[7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-[7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID140851426
Molecular FormulaC37H40BrN7O3
Molecular Weight710.68 g/mol
Exact Mass709.24
IUPAC Namebenzyl (2S)-4-[7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Br)c13)C2
InChIInChI=1S/C37H40BrN7O3/c1-42-18-7-12-29(42)25-47-36-40-32-23-43(33-14-6-11-27-10-5-13-31(38)34(27)33)19-16-30(32)35(41-36)44-20-21-45(28(22-44)15-17-39)37(46)48-24-26-8-3-2-4-9-26/h2-6,8-11,13-14,28-29H,7,12,15-16,18-25H2,1H3/t28-,29-/m0/s1
InChIKeyAGIIPIJIQXHKJQ-VMPREFPWSA-N
XLogP6.17
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.68
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-[7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 140851426) is benzyl (2S)-4-[7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-[7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-[7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Br)c13)C2.
What is the InChIKey of benzyl (2S)-4-[7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is AGIIPIJIQXHKJQ-VMPREFPWSA-N. The full InChI is InChI=1S/C37H40BrN7O3/c1-42-18-7-12-29(42)25-47-36-40-32-23-43(33-14-6-11-27-10-5-13-31(38)34(27)33)19-16-30(32)35(41-36)44-20-21-45(28(22-44)15-17-39)37(46)48-24-26-8-3-2-4-9-26/h2-6,8-11,13-14,28-29H,7,12,15-16,18-25H2,1H3/t28-,29-/m0/s1.
What are the key properties of benzyl (2S)-4-[7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
benzyl (2S)-4-[7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 710.68 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 140851426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).