4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(3-hydroxysulfanylpropyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide

C29H35N5O2S — CID 176938002

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(3-hydroxysulfanylpropyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(3-hydroxysulfanylpropyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide (PubChem CID 176938002) has the molecular formula C29H35N5O2S and a molecular weight of 517.70 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(3-hydroxysulfanylpropyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(3-hydroxysulfanylpropyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
• PubChem CID: 176938002
• Molecular Formula: C29H35N5O2S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.25
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(3-hydroxysulfanylpropyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
• SMILES: Cc1cccc2cccc(N3CCc4c(N5CC6CCC(C5)N6)cc(C(=O)NCCCSO)nc4C3)c12
• InChI: InChI=1S/C29H35N5O2S/c1-19-5-2-6-20-7-3-8-26(28(19)20)33-13-11-23-25(18-33)32-24(29(35)30-12-4-14-37-36)15-27(23)34-16-21-9-10-22(17-34)31-21/h2-3,5-8,15,21-22,31,36H,4,9-14,16-18H2,1H3,(H,30,35)
• InChIKey: NJISNQKSXNZCGW-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 80.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(3-hydroxysulfanylpropyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(3-hydroxysulfanylpropyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide (CID 176938002) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(3-hydroxysulfanylpropyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(3-hydroxysulfanylpropyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(3-hydroxysulfanylpropyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide is Cc1cccc2cccc(N3CCc4c(N5CC6CCC(C5)N6)cc(C(=O)NCCCSO)nc4C3)c12.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(3-hydroxysulfanylpropyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide?

The InChIKey is NJISNQKSXNZCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2S/c1-19-5-2-6-20-7-3-8-26(28(19)20)33-13-11-23-25(18-33)32-24(29(35)30-12-4-14-37-36)15-27(23)34-16-21-9-10-22(17-34)31-21/h2-3,5-8,15,21-22,31,36H,4,9-14,16-18H2,1H3,(H,30,35).

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(3-hydroxysulfanylpropyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(3-hydroxysulfanylpropyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide has a molecular weight of 517.70 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-(3-hydroxysulfanylpropyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide is sourced from PubChem (CID 176938002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).