tert-butyl 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoate

C32H45N7O3 — CID 174204825

About tert-butyl 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoate

tert-butyl 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoate (PubChem CID 174204825) has the molecular formula C32H45N7O3 and a molecular weight of 575.76 g/mol. Its IUPAC name is tert-butyl 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoate
• PubChem CID: 174204825
• Molecular Formula: C32H45N7O3
• Molecular Weight: 575.76 g/mol
• Exact Mass: 575.36
• IUPAC Name: tert-butyl 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoate
• SMILES: CC(=O)NCCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1cnc2ccccc2n1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H45N7O3/c1-23(40)33-18-21-39(19-8-7-11-25-15-14-24-10-9-17-34-30(24)36-25)20-16-28(31(41)42-32(2,3)4)38-29-22-35-26-12-5-6-13-27(26)37-29/h5-6,12-15,22,28H,7-11,16-21H2,1-4H3,(H,33,40)(H,34,36)(H,37,38)
• InChIKey: GUNFADGSYBFPKU-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.76
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoate?

The IUPAC name of tert-butyl 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoate (CID 174204825) is tert-butyl 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoate.

What is the SMILES notation for tert-butyl 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoate?

The canonical SMILES for tert-butyl 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoate is CC(=O)NCCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1cnc2ccccc2n1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoate?

The InChIKey is GUNFADGSYBFPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O3/c1-23(40)33-18-21-39(19-8-7-11-25-15-14-24-10-9-17-34-30(24)36-25)20-16-28(31(41)42-32(2,3)4)38-29-22-35-26-12-5-6-13-27(26)37-29/h5-6,12-15,22,28H,7-11,16-21H2,1-4H3,(H,33,40)(H,34,36)(H,37,38).

What are the key properties of tert-butyl 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoate?

tert-butyl 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoate has a molecular weight of 575.76 g/mol, XLogP of 4.36, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoate is sourced from PubChem (CID 174204825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).