N-cyclopropyl-1-[3-[2-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

C28H24N4O4 — CID 10206059

IUPACN-cyclopropyl-1-[3-[2-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(C)(O)c1ccc(C#Cc2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1[O-]
InChIInChI=1S/C28H24N4O4/c1-28(2,35)24-13-10-19(16-32(24)36)9-8-18-5-3-6-21(15-18)31-17-23(27(34)30-20-11-12-20)25(33)22-7-4-14-29-26(22)31/h3-7,10,13-17,20,35H,11-12H2,1-2H3,(H,30,34)
InChIKeyNADJKCIOGSRVDA-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.54
Rot. Bonds4

About N-cyclopropyl-1-[3-[2-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

N-cyclopropyl-1-[3-[2-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 10206059) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is N-cyclopropyl-1-[3-[2-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[3-[2-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID10206059
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC NameN-cyclopropyl-1-[3-[2-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(C)(O)c1ccc(C#Cc2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1[O-]
InChIInChI=1S/C28H24N4O4/c1-28(2,35)24-13-10-19(16-32(24)36)9-8-18-5-3-6-21(15-18)31-17-23(27(34)30-20-11-12-20)25(33)22-7-4-14-29-26(22)31/h3-7,10,13-17,20,35H,11-12H2,1-2H3,(H,30,34)
InChIKeyNADJKCIOGSRVDA-UHFFFAOYSA-N
XLogP2.54
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[3-[2-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-[3-[2-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 10206059) is N-cyclopropyl-1-[3-[2-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[3-[2-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[3-[2-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is CC(C)(O)c1ccc(C#Cc2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1[O-].
What is the InChIKey of N-cyclopropyl-1-[3-[2-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is NADJKCIOGSRVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-28(2,35)24-13-10-19(16-32(24)36)9-8-18-5-3-6-21(15-18)31-17-23(27(34)30-20-11-12-20)25(33)22-7-4-14-29-26(22)31/h3-7,10,13-17,20,35H,11-12H2,1-2H3,(H,30,34).
What are the key properties of N-cyclopropyl-1-[3-[2-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
N-cyclopropyl-1-[3-[2-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[3-[2-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 10206059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).