1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide

C34H34N8O12-4 — CID 3036118

IUPAC1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide
SMILESO=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1[O-])C(=O)c1cccc(=O)n1[O-])C(=O)c1cccc(=O)n1[O-])c1cccc(=O)n1[O-]
InChIInChI=1S/C34H34N8O12/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52/h3-6,9-16H,1-2,7-8,17-22H2,(H,35,47)(H,36,48)/q-4
InChIKeyPTPFKTSZQOQLKW-UHFFFAOYSA-N
MW746.69 g/mol
LogP-0.28
Rot. Bonds17

About 1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide

1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide (PubChem CID 3036118) has the molecular formula C34H34N8O12-4 and a molecular weight of 746.69 g/mol. Its IUPAC name is 1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide
PubChem CID3036118
Molecular FormulaC34H34N8O12-4
Molecular Weight746.69 g/mol
Exact Mass746.23
IUPAC Name1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide
SMILESO=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1[O-])C(=O)c1cccc(=O)n1[O-])C(=O)c1cccc(=O)n1[O-])c1cccc(=O)n1[O-]
InChIInChI=1S/C34H34N8O12/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52/h3-6,9-16H,1-2,7-8,17-22H2,(H,35,47)(H,36,48)/q-4
InChIKeyPTPFKTSZQOQLKW-UHFFFAOYSA-N
XLogP-0.28
TPSA279.06 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.69
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide?
The IUPAC name of 1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide (CID 3036118) is 1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide.
What is the SMILES notation for 1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide?
The canonical SMILES for 1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide is O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1[O-])C(=O)c1cccc(=O)n1[O-])C(=O)c1cccc(=O)n1[O-])c1cccc(=O)n1[O-].
What is the InChIKey of 1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide?
The InChIKey is PTPFKTSZQOQLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O12/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52/h3-6,9-16H,1-2,7-8,17-22H2,(H,35,47)(H,36,48)/q-4.
What are the key properties of 1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide?
1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide has a molecular weight of 746.69 g/mol, XLogP of -0.28, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[3-[(1-oxido-6-oxopyridine-2-carbonyl)-[4-[(1-oxido-6-oxopyridine-2-carbonyl)-[3-[(1-oxido-6-oxopyridine-2-carbonyl)amino]propyl]amino]butyl]amino]propyl]-6-oxopyridine-2-carboxamide is sourced from PubChem (CID 3036118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).