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

C27H26N4O4 — CID 67561787

IUPACN-cyclopropyl-1-[3-[2-(2-hydroxybutan-2-yl)-1-oxidopyridin-1-ium-4-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCCC(C)(O)c1cc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc[n+]1[O-]
InChIInChI=1S/C27H26N4O4/c1-3-27(2,34)23-15-18(11-13-31(23)35)17-6-4-7-20(14-17)30-16-22(26(33)29-19-9-10-19)24(32)21-8-5-12-28-25(21)30/h4-8,11-16,19,34H,3,9-10H2,1-2H3,(H,29,33)
InChIKeyZFPXCSFBUFEPDK-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.20
Rot. Bonds6

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

N-cyclopropyl-1-[3-[2-(2-hydroxybutan-2-yl)-1-oxidopyridin-1-ium-4-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 67561787) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-cyclopropyl-1-[3-[2-(2-hydroxybutan-2-yl)-1-oxidopyridin-1-ium-4-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[3-[2-(2-hydroxybutan-2-yl)-1-oxidopyridin-1-ium-4-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID67561787
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC NameN-cyclopropyl-1-[3-[2-(2-hydroxybutan-2-yl)-1-oxidopyridin-1-ium-4-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCCC(C)(O)c1cc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc[n+]1[O-]
InChIInChI=1S/C27H26N4O4/c1-3-27(2,34)23-15-18(11-13-31(23)35)17-6-4-7-20(14-17)30-16-22(26(33)29-19-9-10-19)24(32)21-8-5-12-28-25(21)30/h4-8,11-16,19,34H,3,9-10H2,1-2H3,(H,29,33)
InChIKeyZFPXCSFBUFEPDK-UHFFFAOYSA-N
XLogP3.20
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.20
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'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[3-[2-(2-hydroxybutan-2-yl)-1-oxidopyridin-1-ium-4-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-[3-[2-(2-hydroxybutan-2-yl)-1-oxidopyridin-1-ium-4-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 67561787) is N-cyclopropyl-1-[3-[2-(2-hydroxybutan-2-yl)-1-oxidopyridin-1-ium-4-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[3-[2-(2-hydroxybutan-2-yl)-1-oxidopyridin-1-ium-4-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[3-[2-(2-hydroxybutan-2-yl)-1-oxidopyridin-1-ium-4-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is CCC(C)(O)c1cc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cc[n+]1[O-].
What is the InChIKey of N-cyclopropyl-1-[3-[2-(2-hydroxybutan-2-yl)-1-oxidopyridin-1-ium-4-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is ZFPXCSFBUFEPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-3-27(2,34)23-15-18(11-13-31(23)35)17-6-4-7-20(14-17)30-16-22(26(33)29-19-9-10-19)24(32)21-8-5-12-28-25(21)30/h4-8,11-16,19,34H,3,9-10H2,1-2H3,(H,29,33).
What are the key properties of N-cyclopropyl-1-[3-[2-(2-hydroxybutan-2-yl)-1-oxidopyridin-1-ium-4-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
N-cyclopropyl-1-[3-[2-(2-hydroxybutan-2-yl)-1-oxidopyridin-1-ium-4-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 3.20, 6 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-(2-hydroxybutan-2-yl)-1-oxidopyridin-1-ium-4-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 67561787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).