6-[[[5-(2,3-dihydroxypropylcarbamoyl)-2-pyridinyl]methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]-N-(3-hydroxypropyl)pyridine-3-carboxamide

C27H32N6O6 — CID 134274850

IUPAC6-[[[5-(2,3-dihydroxypropylcarbamoyl)-2-pyridinyl]methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]-N-(3-hydroxypropyl)pyridine-3-carboxamide
SMILESO=Cc1ccc(CN(Cc2ccc(C(=O)NCCCO)cn2)Cc2ccc(C(=O)NCC(O)CO)cn2)nc1
InChIInChI=1S/C27H32N6O6/c34-9-1-8-28-26(38)20-3-6-23(30-11-20)15-33(14-22-5-2-19(17-35)10-29-22)16-24-7-4-21(12-31-24)27(39)32-13-25(37)18-36/h2-7,10-12,17,25,34,36-37H,1,8-9,13-16,18H2,(H,28,38)(H,32,39)
InChIKeyDDRJKWMPMKZXFI-UHFFFAOYSA-N
MW536.59 g/mol
LogP0.08
Rot. Bonds15

About 6-[[[5-(2,3-dihydroxypropylcarbamoyl)-2-pyridinyl]methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]-N-(3-hydroxypropyl)pyridine-3-carboxamide

6-[[[5-(2,3-dihydroxypropylcarbamoyl)-2-pyridinyl]methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]-N-(3-hydroxypropyl)pyridine-3-carboxamide (PubChem CID 134274850) has the molecular formula C27H32N6O6 and a molecular weight of 536.59 g/mol. Its IUPAC name is 6-[[[5-(2,3-dihydroxypropylcarbamoyl)-2-pyridinyl]methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]-N-(3-hydroxypropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[[5-(2,3-dihydroxypropylcarbamoyl)-2-pyridinyl]methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]-N-(3-hydroxypropyl)pyridine-3-carboxamide
PubChem CID134274850
Molecular FormulaC27H32N6O6
Molecular Weight536.59 g/mol
Exact Mass536.24
IUPAC Name6-[[[5-(2,3-dihydroxypropylcarbamoyl)-2-pyridinyl]methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]-N-(3-hydroxypropyl)pyridine-3-carboxamide
SMILESO=Cc1ccc(CN(Cc2ccc(C(=O)NCCCO)cn2)Cc2ccc(C(=O)NCC(O)CO)cn2)nc1
InChIInChI=1S/C27H32N6O6/c34-9-1-8-28-26(38)20-3-6-23(30-11-20)15-33(14-22-5-2-19(17-35)10-29-22)16-24-7-4-21(12-31-24)27(39)32-13-25(37)18-36/h2-7,10-12,17,25,34,36-37H,1,8-9,13-16,18H2,(H,28,38)(H,32,39)
InChIKeyDDRJKWMPMKZXFI-UHFFFAOYSA-N
XLogP0.08
TPSA177.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[[5-(2,3-dihydroxypropylcarbamoyl)-2-pyridinyl]methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]-N-(3-hydroxypropyl)pyridine-3-carboxamide?
The IUPAC name of 6-[[[5-(2,3-dihydroxypropylcarbamoyl)-2-pyridinyl]methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]-N-(3-hydroxypropyl)pyridine-3-carboxamide (CID 134274850) is 6-[[[5-(2,3-dihydroxypropylcarbamoyl)-2-pyridinyl]methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]-N-(3-hydroxypropyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[[5-(2,3-dihydroxypropylcarbamoyl)-2-pyridinyl]methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]-N-(3-hydroxypropyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[[[5-(2,3-dihydroxypropylcarbamoyl)-2-pyridinyl]methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]-N-(3-hydroxypropyl)pyridine-3-carboxamide is O=Cc1ccc(CN(Cc2ccc(C(=O)NCCCO)cn2)Cc2ccc(C(=O)NCC(O)CO)cn2)nc1.
What is the InChIKey of 6-[[[5-(2,3-dihydroxypropylcarbamoyl)-2-pyridinyl]methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]-N-(3-hydroxypropyl)pyridine-3-carboxamide?
The InChIKey is DDRJKWMPMKZXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O6/c34-9-1-8-28-26(38)20-3-6-23(30-11-20)15-33(14-22-5-2-19(17-35)10-29-22)16-24-7-4-21(12-31-24)27(39)32-13-25(37)18-36/h2-7,10-12,17,25,34,36-37H,1,8-9,13-16,18H2,(H,28,38)(H,32,39).
What are the key properties of 6-[[[5-(2,3-dihydroxypropylcarbamoyl)-2-pyridinyl]methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]-N-(3-hydroxypropyl)pyridine-3-carboxamide?
6-[[[5-(2,3-dihydroxypropylcarbamoyl)-2-pyridinyl]methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]-N-(3-hydroxypropyl)pyridine-3-carboxamide has a molecular weight of 536.59 g/mol, XLogP of 0.08, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[5-(2,3-dihydroxypropylcarbamoyl)-2-pyridinyl]methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]-N-(3-hydroxypropyl)pyridine-3-carboxamide is sourced from PubChem (CID 134274850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).