N-[[3-[2-[2-[2-[2-[2-[2-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

C48H61N7O12 — CID 163359336

About N-[[3-[2-[2-[2-[2-[2-[2-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

N-[[3-[2-[2-[2-[2-[2-[2-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 163359336) has the molecular formula C48H61N7O12 and a molecular weight of 928.05 g/mol. Its IUPAC name is N-[[3-[2-[2-[2-[2-[2-[2-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[2-[2-[2-[2-[2-[2-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• PubChem CID: 163359336
• Molecular Formula: C48H61N7O12
• Molecular Weight: 928.05 g/mol
• Exact Mass: 927.44
• IUPAC Name: N-[[3-[2-[2-[2-[2-[2-[2-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCOCCOCCOCCOCCOCCNC(=O)Cc1cccc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)C(C)CC4)c1
• InChI: InChI=1S/C48H61N7O12/c1-31-10-11-35-8-5-9-37-42(35)55(31)47(59)41(43(37)57)46(58)52-29-33-7-4-6-32(24-33)28-40(56)51-12-13-62-14-15-63-16-17-64-18-19-65-20-21-66-22-23-67-44-38(60-2)26-34(27-39(44)61-3)25-36-30-53-48(50)54-45(36)49/h4-9,24,26-27,30-31,57H,10-23,25,28-29H2,1-3H3,(H,51,56)(H,52,58)(H4,49,50,53,54)
• InChIKey: CJNULONEDCNBHP-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 252.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.05
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[2-[2-[2-[2-[2-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?

The IUPAC name of N-[[3-[2-[2-[2-[2-[2-[2-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 163359336) is N-[[3-[2-[2-[2-[2-[2-[2-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

What is the SMILES notation for N-[[3-[2-[2-[2-[2-[2-[2-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?

The canonical SMILES for N-[[3-[2-[2-[2-[2-[2-[2-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCOCCOCCOCCOCCOCCNC(=O)Cc1cccc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)C(C)CC4)c1.

What is the InChIKey of N-[[3-[2-[2-[2-[2-[2-[2-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?

The InChIKey is CJNULONEDCNBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61N7O12/c1-31-10-11-35-8-5-9-37-42(35)55(31)47(59)41(43(37)57)46(58)52-29-33-7-4-6-32(24-33)28-40(56)51-12-13-62-14-15-63-16-17-64-18-19-65-20-21-66-22-23-67-44-38(60-2)26-34(27-39(44)61-3)25-36-30-53-48(50)54-45(36)49/h4-9,24,26-27,30-31,57H,10-23,25,28-29H2,1-3H3,(H,51,56)(H,52,58)(H4,49,50,53,54).

What are the key properties of N-[[3-[2-[2-[2-[2-[2-[2-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?

N-[[3-[2-[2-[2-[2-[2-[2-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 928.05 g/mol, XLogP of 3.53, 28 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[2-[2-[2-[2-[2-[2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methyl]-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 163359336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).