N-hydroxy-3-methoxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-6-oxido-1,6-naphthyridin-6-ium-4-carboxamide

C29H26N4O5 — CID 151656314

About N-hydroxy-3-methoxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-6-oxido-1,6-naphthyridin-6-ium-4-carboxamide

N-hydroxy-3-methoxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-6-oxido-1,6-naphthyridin-6-ium-4-carboxamide (PubChem CID 151656314) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is N-hydroxy-3-methoxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-6-oxido-1,6-naphthyridin-6-ium-4-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-3-methoxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-6-oxido-1,6-naphthyridin-6-ium-4-carboxamide
• PubChem CID: 151656314
• Molecular Formula: C29H26N4O5
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.19
• IUPAC Name: N-hydroxy-3-methoxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-6-oxido-1,6-naphthyridin-6-ium-4-carboxamide
• SMILES: COc1c(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)nc2cc[n+]([O-])cc2c1C(=O)NO
• InChI: InChI=1S/C29H26N4O5/c1-37-28-26(29(34)31-35)24-19-33(36)13-12-25(24)30-27(28)23-10-8-21(9-11-23)3-2-20-4-6-22(7-5-20)18-32-14-16-38-17-15-32/h4-13,19,35H,14-18H2,1H3,(H,31,34)
• InChIKey: QVOOHEILYDWYPM-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 110.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-methoxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-6-oxido-1,6-naphthyridin-6-ium-4-carboxamide?

The IUPAC name of N-hydroxy-3-methoxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-6-oxido-1,6-naphthyridin-6-ium-4-carboxamide (CID 151656314) is N-hydroxy-3-methoxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-6-oxido-1,6-naphthyridin-6-ium-4-carboxamide.

What is the SMILES notation for N-hydroxy-3-methoxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-6-oxido-1,6-naphthyridin-6-ium-4-carboxamide?

The canonical SMILES for N-hydroxy-3-methoxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-6-oxido-1,6-naphthyridin-6-ium-4-carboxamide is COc1c(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)nc2cc[n+]([O-])cc2c1C(=O)NO.

What is the InChIKey of N-hydroxy-3-methoxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-6-oxido-1,6-naphthyridin-6-ium-4-carboxamide?

The InChIKey is QVOOHEILYDWYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5/c1-37-28-26(29(34)31-35)24-19-33(36)13-12-25(24)30-27(28)23-10-8-21(9-11-23)3-2-20-4-6-22(7-5-20)18-32-14-16-38-17-15-32/h4-13,19,35H,14-18H2,1H3,(H,31,34).

What are the key properties of N-hydroxy-3-methoxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-6-oxido-1,6-naphthyridin-6-ium-4-carboxamide?

N-hydroxy-3-methoxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-6-oxido-1,6-naphthyridin-6-ium-4-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-3-methoxy-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-6-oxido-1,6-naphthyridin-6-ium-4-carboxamide is sourced from PubChem (CID 151656314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).