1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;molecular hydrogen

C28H39N5O5 — CID 159803296

About 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;molecular hydrogen

1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;molecular hydrogen (PubChem CID 159803296) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;molecular hydrogen
• PubChem CID: 159803296
• Molecular Formula: C28H39N5O5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.30
• IUPAC Name: 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;molecular hydrogen
• SMILES: CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2ccncc2)C(O)C(O)CCCC#N)c1.[H][H]
• InChI: InChI=1S/C28H37N5O5.H2/c1-3-13-33(14-4-2)28(38)22-17-20(26(30)36)16-21(18-22)27(37)32-23(15-19-8-11-31-12-9-19)25(35)24(34)7-5-6-10-29;/h8-9,11-12,16-18,23-25,34-35H,3-7,13-15H2,1-2H3,(H2,30,36)(H,32,37);1H
• InChIKey: NKBJUFFFPHPEFP-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 169.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;molecular hydrogen?

The IUPAC name of 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;molecular hydrogen (CID 159803296) is 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;molecular hydrogen.

What is the SMILES notation for 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;molecular hydrogen?

The canonical SMILES for 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;molecular hydrogen is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2ccncc2)C(O)C(O)CCCC#N)c1.[H][H].

What is the InChIKey of 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;molecular hydrogen?

The InChIKey is NKBJUFFFPHPEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5.H2/c1-3-13-33(14-4-2)28(38)22-17-20(26(30)36)16-21(18-22)27(37)32-23(15-19-8-11-31-12-9-19)25(35)24(34)7-5-6-10-29;/h8-9,11-12,16-18,23-25,34-35H,3-7,13-15H2,1-2H3,(H2,30,36)(H,32,37);1H.

What are the key properties of 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;molecular hydrogen?

1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;molecular hydrogen has a molecular weight of 525.65 g/mol, XLogP of 2.45, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide;molecular hydrogen is sourced from PubChem (CID 159803296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).