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

C28H40N4O4 — CID 159173119

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

1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen (PubChem CID 159173119) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen
• PubChem CID: 159173119
• Molecular Formula: C28H40N4O4
• Molecular Weight: 496.65 g/mol
• Exact Mass: 496.30
• IUPAC Name: 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2ccncc2)C(O)C(O)CCCC#N)c1.[H][H]
• InChI: InChI=1S/C28H38N4O4.H2/c1-4-14-32(15-5-2)28(36)23-17-20(3)16-22(19-23)27(35)31-24(18-21-9-12-30-13-10-21)26(34)25(33)8-6-7-11-29;/h9-10,12-13,16-17,19,24-26,33-34H,4-8,14-15,18H2,1-3H3,(H,31,35);1H
• InChIKey: KLYBKADYOOAMJO-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 126.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen?

The IUPAC name of 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen (CID 159173119) is 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen.

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

The canonical SMILES for 1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen is CCCN(CCC)C(=O)c1cc(C)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)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen?

The InChIKey is KLYBKADYOOAMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4.H2/c1-4-14-32(15-5-2)28(36)23-17-20(3)16-22(19-23)27(35)31-24(18-21-9-12-30-13-10-21)26(34)25(33)8-6-7-11-29;/h9-10,12-13,16-17,19,24-26,33-34H,4-8,14-15,18H2,1-3H3,(H,31,35);1H.

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

1-N-(7-cyano-3,4-dihydroxy-1-pyridin-4-ylheptan-2-yl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen has a molecular weight of 496.65 g/mol, XLogP of 3.65, 14 rotatable bonds, 3 hydrogen bond donors, and 6 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)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;molecular hydrogen is sourced from PubChem (CID 159173119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).