2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoylamino]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]spiro[3.3]heptane-6-carboxamide

C31H43N5O4S — CID 174224027

About 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoylamino]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]spiro[3.3]heptane-6-carboxamide

2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoylamino]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]spiro[3.3]heptane-6-carboxamide (PubChem CID 174224027) has the molecular formula C31H43N5O4S and a molecular weight of 581.78 g/mol. Its IUPAC name is 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoylamino]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]spiro[3.3]heptane-6-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoylamino]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]spiro[3.3]heptane-6-carboxamide
• PubChem CID: 174224027
• Molecular Formula: C31H43N5O4S
• Molecular Weight: 581.78 g/mol
• Exact Mass: 581.30
• IUPAC Name: 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoylamino]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]spiro[3.3]heptane-6-carboxamide
• SMILES: Cc1cc(C)c(S(=O)(=O)NC(C)CNC(=O)C2CC3(CC(NC(=O)CCc4ccc5c(n4)NCCC5)C3)C2)c(C)c1
• InChI: InChI=1S/C31H43N5O4S/c1-19-12-20(2)28(21(3)13-19)41(39,40)36-22(4)18-33-30(38)24-14-31(15-24)16-26(17-31)34-27(37)10-9-25-8-7-23-6-5-11-32-29(23)35-25/h7-8,12-13,22,24,26,36H,5-6,9-11,14-18H2,1-4H3,(H,32,35)(H,33,38)(H,34,37)
• InChIKey: BXDNWGWXTXVDST-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 129.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.78
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoylamino]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]spiro[3.3]heptane-6-carboxamide?

The IUPAC name of 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoylamino]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]spiro[3.3]heptane-6-carboxamide (CID 174224027) is 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoylamino]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]spiro[3.3]heptane-6-carboxamide.

What is the SMILES notation for 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoylamino]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]spiro[3.3]heptane-6-carboxamide?

The canonical SMILES for 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoylamino]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]spiro[3.3]heptane-6-carboxamide is Cc1cc(C)c(S(=O)(=O)NC(C)CNC(=O)C2CC3(CC(NC(=O)CCc4ccc5c(n4)NCCC5)C3)C2)c(C)c1.

What is the InChIKey of 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoylamino]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]spiro[3.3]heptane-6-carboxamide?

The InChIKey is BXDNWGWXTXVDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O4S/c1-19-12-20(2)28(21(3)13-19)41(39,40)36-22(4)18-33-30(38)24-14-31(15-24)16-26(17-31)34-27(37)10-9-25-8-7-23-6-5-11-32-29(23)35-25/h7-8,12-13,22,24,26,36H,5-6,9-11,14-18H2,1-4H3,(H,32,35)(H,33,38)(H,34,37).

What are the key properties of 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoylamino]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]spiro[3.3]heptane-6-carboxamide?

2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoylamino]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]spiro[3.3]heptane-6-carboxamide has a molecular weight of 581.78 g/mol, XLogP of 3.46, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoylamino]-N-[2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]spiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 174224027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).