benzyl (2S)-2-(cyanomethyl)-4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate

C29H35N7O3 — CID 175733481

About benzyl (2S)-2-(cyanomethyl)-4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate (PubChem CID 175733481) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate
• PubChem CID: 175733481
• Molecular Formula: C29H35N7O3
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.28
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)c1C#N)CCNC2
• InChI: InChI=1S/C29H35N7O3/c1-34-13-5-8-23(34)20-38-28-25(16-31)27(24-10-12-32-17-26(24)33-28)35-14-15-36(22(18-35)9-11-30)29(37)39-19-21-6-3-2-4-7-21/h2-4,6-7,22-23,32H,5,8-10,12-15,17-20H2,1H3/t22-,23-/m0/s1
• InChIKey: MAPHRFPFWNBYTB-GOTSBHOMSA-N
• XLogP: 2.81
• TPSA: 117.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate (CID 175733481) is benzyl (2S)-2-(cyanomethyl)-4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)c1C#N)CCNC2.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate?

The InChIKey is MAPHRFPFWNBYTB-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-34-13-5-8-23(34)20-38-28-25(16-31)27(24-10-12-32-17-26(24)33-28)35-14-15-36(22(18-35)9-11-30)29(37)39-19-21-6-3-2-4-7-21/h2-4,6-7,22-23,32H,5,8-10,12-15,17-20H2,1H3/t22-,23-/m0/s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate?

benzyl (2S)-2-(cyanomethyl)-4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 529.65 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175733481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).