N-[1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide

C25H28N6O3 — CID 135894654

IUPACN-[1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCCN(CC)Cn1c(O)c(/N=N/C(=O)c2cn(CC)c3nc(C)ccc3c2=O)c2ccccc21
InChIInChI=1S/C25H28N6O3/c1-5-29(6-2)15-31-20-11-9-8-10-17(20)21(25(31)34)27-28-24(33)19-14-30(7-3)23-18(22(19)32)13-12-16(4)26-23/h8-14,34H,5-7,15H2,1-4H3/b28-27+
InChIKeyKTICWOYXEALYOH-BYYHNAKLSA-N
MW460.54 g/mol
LogP4.61
Rot. Bonds7

About N-[1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide

N-[1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 135894654) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID135894654
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC NameN-[1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCCN(CC)Cn1c(O)c(/N=N/C(=O)c2cn(CC)c3nc(C)ccc3c2=O)c2ccccc21
InChIInChI=1S/C25H28N6O3/c1-5-29(6-2)15-31-20-11-9-8-10-17(20)21(25(31)34)27-28-24(33)19-14-30(7-3)23-18(22(19)32)13-12-16(4)26-23/h8-14,34H,5-7,15H2,1-4H3/b28-27+
InChIKeyKTICWOYXEALYOH-BYYHNAKLSA-N
XLogP4.61
TPSA105.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide (CID 135894654) is N-[1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide is CCN(CC)Cn1c(O)c(/N=N/C(=O)c2cn(CC)c3nc(C)ccc3c2=O)c2ccccc21.
What is the InChIKey of N-[1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is KTICWOYXEALYOH-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-5-29(6-2)15-31-20-11-9-8-10-17(20)21(25(31)34)27-28-24(33)19-14-30(7-3)23-18(22(19)32)13-12-16(4)26-23/h8-14,34H,5-7,15H2,1-4H3/b28-27+.
What are the key properties of N-[1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide?
N-[1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 135894654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).