benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate

C27H33N5O5 — CID 175913384

About benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate

benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate (PubChem CID 175913384) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate
• PubChem CID: 175913384
• Molecular Formula: C27H33N5O5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.25
• IUPAC Name: benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cc(=O)[nH]c3c2CCN(C(=O)OCc2ccccc2)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C27H33N5O5/c1-27(2,3)37-26(35)32-14-13-30(16-20(32)9-11-28)23-15-24(33)29-22-17-31(12-10-21(22)23)25(34)36-18-19-7-5-4-6-8-19/h4-8,15,20H,9-10,12-14,16-18H2,1-3H3,(H,29,33)/t20-/m0/s1
• InChIKey: WVGHYVYNWNUPNK-FQEVSTJZSA-N
• XLogP: 3.41
• TPSA: 118.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate?

The IUPAC name of benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate (CID 175913384) is benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate.

What is the SMILES notation for benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate?

The canonical SMILES for benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(=O)[nH]c3c2CCN(C(=O)OCc2ccccc2)C3)C[C@@H]1CC#N.

What is the InChIKey of benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate?

The InChIKey is WVGHYVYNWNUPNK-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-27(2,3)37-26(35)32-14-13-30(16-20(32)9-11-28)23-15-24(33)29-22-17-31(12-10-21(22)23)25(34)36-18-19-7-5-4-6-8-19/h4-8,15,20H,9-10,12-14,16-18H2,1-3H3,(H,29,33)/t20-/m0/s1.

What are the key properties of benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate?

benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-7-carboxylate is sourced from PubChem (CID 175913384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).