N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-pyridinyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

C31H27N5O4 — CID 10208834

IUPACN-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-pyridinyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cncc(-c3cccc(-n4cc(C(=O)NC5CC5)c(=O)c5cccnc54)c3)c2)c[n+]1[O-]
InChIInChI=1S/C31H27N5O4/c1-31(2,39)27-11-8-20(17-36(27)40)22-13-21(15-32-16-22)19-5-3-6-24(14-19)35-18-26(30(38)34-23-9-10-23)28(37)25-7-4-12-33-29(25)35/h3-8,11-18,23,39H,9-10H2,1-2H3,(H,34,38)
InChIKeyFEJMQMZZYNGGLS-UHFFFAOYSA-N
MW533.59 g/mol
LogP3.87
Rot. Bonds6

About N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-pyridinyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-pyridinyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 10208834) has the molecular formula C31H27N5O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-pyridinyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-pyridinyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID10208834
Molecular FormulaC31H27N5O4
Molecular Weight533.59 g/mol
Exact Mass533.21
IUPAC NameN-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-pyridinyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cncc(-c3cccc(-n4cc(C(=O)NC5CC5)c(=O)c5cccnc54)c3)c2)c[n+]1[O-]
InChIInChI=1S/C31H27N5O4/c1-31(2,39)27-11-8-20(17-36(27)40)22-13-21(15-32-16-22)19-5-3-6-24(14-19)35-18-26(30(38)34-23-9-10-23)28(37)25-7-4-12-33-29(25)35/h3-8,11-18,23,39H,9-10H2,1-2H3,(H,34,38)
InChIKeyFEJMQMZZYNGGLS-UHFFFAOYSA-N
XLogP3.87
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-pyridinyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-pyridinyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-pyridinyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 10208834) is N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-pyridinyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-pyridinyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-pyridinyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is CC(C)(O)c1ccc(-c2cncc(-c3cccc(-n4cc(C(=O)NC5CC5)c(=O)c5cccnc54)c3)c2)c[n+]1[O-].
What is the InChIKey of N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-pyridinyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is FEJMQMZZYNGGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O4/c1-31(2,39)27-11-8-20(17-36(27)40)22-13-21(15-32-16-22)19-5-3-6-24(14-19)35-18-26(30(38)34-23-9-10-23)28(37)25-7-4-12-33-29(25)35/h3-8,11-18,23,39H,9-10H2,1-2H3,(H,34,38).
What are the key properties of N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-pyridinyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-pyridinyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 533.59 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[3-[5-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-3-pyridinyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 10208834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).