1-N-(4-morpholin-4-ylphenyl)-3-N-(5-nitro-2-pyridinyl)-5,8-dihydro-2,7-naphthyridine-1,3-diamine

C23H23N7O3 — CID 123571877

IUPAC1-N-(4-morpholin-4-ylphenyl)-3-N-(5-nitro-2-pyridinyl)-5,8-dihydro-2,7-naphthyridine-1,3-diamine
SMILESO=[N+]([O-])c1ccc(Nc2cc3c(c(Nc4ccc(N5CCOCC5)cc4)n2)CN=CC3)nc1
InChIInChI=1S/C23H23N7O3/c31-30(32)19-5-6-21(25-14-19)27-22-13-16-7-8-24-15-20(16)23(28-22)26-17-1-3-18(4-2-17)29-9-11-33-12-10-29/h1-6,8,13-14H,7,9-12,15H2,(H2,25,26,27,28)
InChIKeyVGVJYBVCZBKZHG-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.84
Rot. Bonds6

About 1-N-(4-morpholin-4-ylphenyl)-3-N-(5-nitro-2-pyridinyl)-5,8-dihydro-2,7-naphthyridine-1,3-diamine

1-N-(4-morpholin-4-ylphenyl)-3-N-(5-nitro-2-pyridinyl)-5,8-dihydro-2,7-naphthyridine-1,3-diamine (PubChem CID 123571877) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-N-(4-morpholin-4-ylphenyl)-3-N-(5-nitro-2-pyridinyl)-5,8-dihydro-2,7-naphthyridine-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-morpholin-4-ylphenyl)-3-N-(5-nitro-2-pyridinyl)-5,8-dihydro-2,7-naphthyridine-1,3-diamine
PubChem CID123571877
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name1-N-(4-morpholin-4-ylphenyl)-3-N-(5-nitro-2-pyridinyl)-5,8-dihydro-2,7-naphthyridine-1,3-diamine
SMILESO=[N+]([O-])c1ccc(Nc2cc3c(c(Nc4ccc(N5CCOCC5)cc4)n2)CN=CC3)nc1
InChIInChI=1S/C23H23N7O3/c31-30(32)19-5-6-21(25-14-19)27-22-13-16-7-8-24-15-20(16)23(28-22)26-17-1-3-18(4-2-17)29-9-11-33-12-10-29/h1-6,8,13-14H,7,9-12,15H2,(H2,25,26,27,28)
InChIKeyVGVJYBVCZBKZHG-UHFFFAOYSA-N
XLogP3.84
TPSA117.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-morpholin-4-ylphenyl)-3-N-(5-nitro-2-pyridinyl)-5,8-dihydro-2,7-naphthyridine-1,3-diamine?
The IUPAC name of 1-N-(4-morpholin-4-ylphenyl)-3-N-(5-nitro-2-pyridinyl)-5,8-dihydro-2,7-naphthyridine-1,3-diamine (CID 123571877) is 1-N-(4-morpholin-4-ylphenyl)-3-N-(5-nitro-2-pyridinyl)-5,8-dihydro-2,7-naphthyridine-1,3-diamine.
What is the SMILES notation for 1-N-(4-morpholin-4-ylphenyl)-3-N-(5-nitro-2-pyridinyl)-5,8-dihydro-2,7-naphthyridine-1,3-diamine?
The canonical SMILES for 1-N-(4-morpholin-4-ylphenyl)-3-N-(5-nitro-2-pyridinyl)-5,8-dihydro-2,7-naphthyridine-1,3-diamine is O=[N+]([O-])c1ccc(Nc2cc3c(c(Nc4ccc(N5CCOCC5)cc4)n2)CN=CC3)nc1.
What is the InChIKey of 1-N-(4-morpholin-4-ylphenyl)-3-N-(5-nitro-2-pyridinyl)-5,8-dihydro-2,7-naphthyridine-1,3-diamine?
The InChIKey is VGVJYBVCZBKZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c31-30(32)19-5-6-21(25-14-19)27-22-13-16-7-8-24-15-20(16)23(28-22)26-17-1-3-18(4-2-17)29-9-11-33-12-10-29/h1-6,8,13-14H,7,9-12,15H2,(H2,25,26,27,28).
What are the key properties of 1-N-(4-morpholin-4-ylphenyl)-3-N-(5-nitro-2-pyridinyl)-5,8-dihydro-2,7-naphthyridine-1,3-diamine?
1-N-(4-morpholin-4-ylphenyl)-3-N-(5-nitro-2-pyridinyl)-5,8-dihydro-2,7-naphthyridine-1,3-diamine has a molecular weight of 445.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-morpholin-4-ylphenyl)-3-N-(5-nitro-2-pyridinyl)-5,8-dihydro-2,7-naphthyridine-1,3-diamine is sourced from PubChem (CID 123571877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).