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

C26H25N4O4+ — CID 20805088

IUPACN-cyclopropyl-1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1O
InChIInChI=1S/C26H24N4O4/c1-26(2,33)22-11-8-17(14-30(22)34)16-5-3-6-19(13-16)29-15-21(25(32)28-18-9-10-18)23(31)20-7-4-12-27-24(20)29/h3-8,11-15,18,33H,9-10H2,1-2H3,(H-,28,32,34)/p+1
InChIKeyKSHJCHUOCBRESR-UHFFFAOYSA-O
MW457.51 g/mol
LogP2.70
Rot. Bonds5

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

N-cyclopropyl-1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 20805088) has the molecular formula C26H25N4O4+ and a molecular weight of 457.51 g/mol. Its IUPAC name is N-cyclopropyl-1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID20805088
Molecular FormulaC26H25N4O4+
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC NameN-cyclopropyl-1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1O
InChIInChI=1S/C26H24N4O4/c1-26(2,33)22-11-8-17(14-30(22)34)16-5-3-6-19(13-16)29-15-21(25(32)28-18-9-10-18)23(31)20-7-4-12-27-24(20)29/h3-8,11-15,18,33H,9-10H2,1-2H3,(H-,28,32,34)/p+1
InChIKeyKSHJCHUOCBRESR-UHFFFAOYSA-O
XLogP2.70
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Mk-0873
CID 9919680
3-[4-[3-[3-(Cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-3-methylbutanoic acid
CID 9869820
2-[4-[3-[3-(Cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 10027487
3-[4-[3-[3-(Cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]-2,2-dimethylpropanoic acid
CID 10254618
2-[3-[3-[3-(Cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 11754228
2-[4-[3-[3-(Cyclobutylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 56662930
2-(trans)-{3'-[3-[(Cyclopropylamino)carbonyl]-4-oxo-1,8-naphthyridin-1(4H)-yl]-1,1'-biphenyl-4-yl}cyclopropanecarboxylic Acid
CID 56679969
2-[4-[3-[3-(Cyclopropylmethylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 56683302
trans-(1S,2S)-2-[4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 56666405
N-cyclopropyl-4-oxo-1-(3-(pyridin-3-yl)phenyl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide
CID 10110435
N-cyclopropyl-4-oxo-1-(3-(pyridin-4-yl)phenyl)-1,4-dihydro-1,8-naphthyridine-3-carboxamide
CID 10199905
N-cyclopropyl-1-(3-(6-(2-hydroxypropan-2-yl)pyridin-3-yl)phenyl)-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
CID 10203632

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 20805088) is N-cyclopropyl-1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is CC(C)(O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1O.
What is the InChIKey of N-cyclopropyl-1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is KSHJCHUOCBRESR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24N4O4/c1-26(2,33)22-11-8-17(14-30(22)34)16-5-3-6-19(13-16)29-15-21(25(32)28-18-9-10-18)23(31)20-7-4-12-27-24(20)29/h3-8,11-15,18,33H,9-10H2,1-2H3,(H-,28,32,34)/p+1.
What are the key properties of N-cyclopropyl-1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
N-cyclopropyl-1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 20805088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).