benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate

C21H26N4O4 — CID 131742397

About benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate

benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate (PubChem CID 131742397) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate
• PubChem CID: 131742397
• Molecular Formula: C21H26N4O4
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.20
• IUPAC Name: benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cnc2c(c1)NC[C@H](NC(=O)OCc1ccccc1)C2
• InChI: InChI=1S/C21H26N4O4/c1-21(2,3)29-20(27)25-16-10-18-17(23-12-16)9-15(11-22-18)24-19(26)28-13-14-7-5-4-6-8-14/h4-8,10,12,15,22H,9,11,13H2,1-3H3,(H,24,26)(H,25,27)/t15-/m1/s1
• InChIKey: MNQMSPBEFWKAPU-OAHLLOKOSA-N
• XLogP: 3.69
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate?

The IUPAC name of benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate (CID 131742397) is benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate?

The canonical SMILES for benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate is CC(C)(C)OC(=O)Nc1cnc2c(c1)NC[C@H](NC(=O)OCc1ccccc1)C2.

What is the InChIKey of benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate?

The InChIKey is MNQMSPBEFWKAPU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-21(2,3)29-20(27)25-16-10-18-17(23-12-16)9-15(11-22-18)24-19(26)28-13-14-7-5-4-6-8-14/h4-8,10,12,15,22H,9,11,13H2,1-3H3,(H,24,26)(H,25,27)/t15-/m1/s1.

What are the key properties of benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate?

benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydro-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 131742397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).