tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;molecular hydrogen

C32H48N6O4 — CID 160963957

About tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;molecular hydrogen

tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;molecular hydrogen (PubChem CID 160963957) has the molecular formula C32H48N6O4 and a molecular weight of 580.77 g/mol. Its IUPAC name is tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;molecular hydrogen
• PubChem CID: 160963957
• Molecular Formula: C32H48N6O4
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.37
• IUPAC Name: tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;molecular hydrogen
• SMILES: CC(C)(C)OC(=O)NCCCc1ccc2c(n1)NCCC2.CC(C)(C)OC(=O)NCCCc1ccc2cccnc2n1.[H][H]
• InChI: InChI=1S/C16H25N3O2.C16H21N3O2.H2/c2*1-16(2,3)21-15(20)18-11-5-7-13-9-8-12-6-4-10-17-14(12)19-13;/h8-9H,4-7,10-11H2,1-3H3,(H,17,19)(H,18,20);4,6,8-10H,5,7,11H2,1-3H3,(H,18,20);1H
• InChIKey: SXJHXGBVQOKECP-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;molecular hydrogen?

The IUPAC name of tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;molecular hydrogen (CID 160963957) is tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;molecular hydrogen.

What is the SMILES notation for tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;molecular hydrogen?

The canonical SMILES for tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;molecular hydrogen is CC(C)(C)OC(=O)NCCCc1ccc2c(n1)NCCC2.CC(C)(C)OC(=O)NCCCc1ccc2cccnc2n1.[H][H].

What is the InChIKey of tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;molecular hydrogen?

The InChIKey is SXJHXGBVQOKECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.C16H21N3O2.H2/c2*1-16(2,3)21-15(20)18-11-5-7-13-9-8-12-6-4-10-17-14(12)19-13;/h8-9H,4-7,10-11H2,1-3H3,(H,17,19)(H,18,20);4,6,8-10H,5,7,11H2,1-3H3,(H,18,20);1H.

What are the key properties of tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;molecular hydrogen?

tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;molecular hydrogen has a molecular weight of 580.77 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(1,8-naphthyridin-2-yl)propyl]carbamate;tert-butyl N-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]carbamate;molecular hydrogen is sourced from PubChem (CID 160963957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).