N-[3-[bis[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide

C30H39N7O9 — CID 54706387

IUPACN-[3-[bis[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
SMILESCn1ccc(C(=O)NCCCN(CCCNC(=O)c2ccn(C)c(=O)c2O)CCCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O
InChIInChI=1S/C30H39N7O9/c1-34-16-7-19(22(38)28(34)44)25(41)31-10-4-13-37(14-5-11-32-26(42)20-8-17-35(2)29(45)23(20)39)15-6-12-33-27(43)21-9-18-36(3)30(46)24(21)40/h7-9,16-18,38-40H,4-6,10-15H2,1-3H3,(H,31,41)(H,32,42)(H,33,43)
InChIKeyGLFJDGVSPUBPLW-UHFFFAOYSA-N
MW641.68 g/mol
LogP-1.04
Rot. Bonds15

About N-[3-[bis[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide

N-[3-[bis[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide (PubChem CID 54706387) has the molecular formula C30H39N7O9 and a molecular weight of 641.68 g/mol. Its IUPAC name is N-[3-[bis[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[bis[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
PubChem CID54706387
Molecular FormulaC30H39N7O9
Molecular Weight641.68 g/mol
Exact Mass641.28
IUPAC NameN-[3-[bis[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
SMILESCn1ccc(C(=O)NCCCN(CCCNC(=O)c2ccn(C)c(=O)c2O)CCCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O
InChIInChI=1S/C30H39N7O9/c1-34-16-7-19(22(38)28(34)44)25(41)31-10-4-13-37(14-5-11-32-26(42)20-8-17-35(2)29(45)23(20)39)15-6-12-33-27(43)21-9-18-36(3)30(46)24(21)40/h7-9,16-18,38-40H,4-6,10-15H2,1-3H3,(H,31,41)(H,32,42)(H,33,43)
InChIKeyGLFJDGVSPUBPLW-UHFFFAOYSA-N
XLogP-1.04
TPSA217.23 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.68
LogP ≤ 5-1.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[bis[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide?
The IUPAC name of N-[3-[bis[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide (CID 54706387) is N-[3-[bis[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide.
What is the SMILES notation for N-[3-[bis[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide?
The canonical SMILES for N-[3-[bis[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide is Cn1ccc(C(=O)NCCCN(CCCNC(=O)c2ccn(C)c(=O)c2O)CCCNC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O.
What is the InChIKey of N-[3-[bis[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide?
The InChIKey is GLFJDGVSPUBPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O9/c1-34-16-7-19(22(38)28(34)44)25(41)31-10-4-13-37(14-5-11-32-26(42)20-8-17-35(2)29(45)23(20)39)15-6-12-33-27(43)21-9-18-36(3)30(46)24(21)40/h7-9,16-18,38-40H,4-6,10-15H2,1-3H3,(H,31,41)(H,32,42)(H,33,43).
What are the key properties of N-[3-[bis[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide?
N-[3-[bis[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide has a molecular weight of 641.68 g/mol, XLogP of -1.04, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]amino]propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide is sourced from PubChem (CID 54706387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).