benzyl 3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;ethane

C24H31N3O2 — CID 145373088

About benzyl 3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;ethane

benzyl 3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;ethane (PubChem CID 145373088) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is benzyl 3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: benzyl 3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;ethane
• PubChem CID: 145373088
• Molecular Formula: C24H31N3O2
• Molecular Weight: 393.53 g/mol
• Exact Mass: 393.24
• IUPAC Name: benzyl 3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;ethane
• SMILES: CC.O=C(OCc1ccccc1)N1CCC(/C=C/c2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C22H25N3O2.C2H6/c26-22(27-16-18-5-2-1-3-6-18)25-14-12-17(15-25)8-10-20-11-9-19-7-4-13-23-21(19)24-20;1-2/h1-3,5-6,8-11,17H,4,7,12-16H2,(H,23,24);1-2H3/b10-8+
• InChIKey: AMLNKGVUUGRAEV-VRTOBVRTSA-N
• XLogP: 5.14
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;ethane?

The IUPAC name of benzyl 3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;ethane (CID 145373088) is benzyl 3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;ethane.

What is the SMILES notation for benzyl 3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;ethane?

The canonical SMILES for benzyl 3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;ethane is CC.O=C(OCc1ccccc1)N1CCC(/C=C/c2ccc3c(n2)NCCC3)C1.

What is the InChIKey of benzyl 3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;ethane?

The InChIKey is AMLNKGVUUGRAEV-VRTOBVRTSA-N. The full InChI is InChI=1S/C22H25N3O2.C2H6/c26-22(27-16-18-5-2-1-3-6-18)25-14-12-17(15-25)8-10-20-11-9-19-7-4-13-23-21(19)24-20;1-2/h1-3,5-6,8-11,17H,4,7,12-16H2,(H,23,24);1-2H3/b10-8+;.

What are the key properties of benzyl 3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;ethane?

benzyl 3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;ethane has a molecular weight of 393.53 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[(E)-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethenyl]pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 145373088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).