3-[(dipentylamino)methyl]-4-[[8-(methylamino)-2-oxo-1H-1,6-naphthyridine-3-carbonyl]amino]benzoic acid

C28H37N5O4 — CID 146313865

IUPAC3-[(dipentylamino)methyl]-4-[[8-(methylamino)-2-oxo-1H-1,6-naphthyridine-3-carbonyl]amino]benzoic acid
SMILESCCCCCN(CCCCC)Cc1cc(C(=O)O)ccc1NC(=O)c1cc2cncc(NC)c2[nH]c1=O
InChIInChI=1S/C28H37N5O4/c1-4-6-8-12-33(13-9-7-5-2)18-21-14-19(28(36)37)10-11-23(21)31-26(34)22-15-20-16-30-17-24(29-3)25(20)32-27(22)35/h10-11,14-17,29H,4-9,12-13,18H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)
InChIKeyVTCNIYBCXWXVHW-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.10
Rot. Bonds14

About 3-[(dipentylamino)methyl]-4-[[8-(methylamino)-2-oxo-1H-1,6-naphthyridine-3-carbonyl]amino]benzoic acid

3-[(dipentylamino)methyl]-4-[[8-(methylamino)-2-oxo-1H-1,6-naphthyridine-3-carbonyl]amino]benzoic acid (PubChem CID 146313865) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is 3-[(dipentylamino)methyl]-4-[[8-(methylamino)-2-oxo-1H-1,6-naphthyridine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[(dipentylamino)methyl]-4-[[8-(methylamino)-2-oxo-1H-1,6-naphthyridine-3-carbonyl]amino]benzoic acid
PubChem CID146313865
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Name3-[(dipentylamino)methyl]-4-[[8-(methylamino)-2-oxo-1H-1,6-naphthyridine-3-carbonyl]amino]benzoic acid
SMILESCCCCCN(CCCCC)Cc1cc(C(=O)O)ccc1NC(=O)c1cc2cncc(NC)c2[nH]c1=O
InChIInChI=1S/C28H37N5O4/c1-4-6-8-12-33(13-9-7-5-2)18-21-14-19(28(36)37)10-11-23(21)31-26(34)22-15-20-16-30-17-24(29-3)25(20)32-27(22)35/h10-11,14-17,29H,4-9,12-13,18H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)
InChIKeyVTCNIYBCXWXVHW-UHFFFAOYSA-N
XLogP5.10
TPSA127.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(dipentylamino)methyl]-4-[[8-(methylamino)-2-oxo-1H-1,6-naphthyridine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[(dipentylamino)methyl]-4-[[8-(methylamino)-2-oxo-1H-1,6-naphthyridine-3-carbonyl]amino]benzoic acid (CID 146313865) is 3-[(dipentylamino)methyl]-4-[[8-(methylamino)-2-oxo-1H-1,6-naphthyridine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[(dipentylamino)methyl]-4-[[8-(methylamino)-2-oxo-1H-1,6-naphthyridine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[(dipentylamino)methyl]-4-[[8-(methylamino)-2-oxo-1H-1,6-naphthyridine-3-carbonyl]amino]benzoic acid is CCCCCN(CCCCC)Cc1cc(C(=O)O)ccc1NC(=O)c1cc2cncc(NC)c2[nH]c1=O.
What is the InChIKey of 3-[(dipentylamino)methyl]-4-[[8-(methylamino)-2-oxo-1H-1,6-naphthyridine-3-carbonyl]amino]benzoic acid?
The InChIKey is VTCNIYBCXWXVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-4-6-8-12-33(13-9-7-5-2)18-21-14-19(28(36)37)10-11-23(21)31-26(34)22-15-20-16-30-17-24(29-3)25(20)32-27(22)35/h10-11,14-17,29H,4-9,12-13,18H2,1-3H3,(H,31,34)(H,32,35)(H,36,37).
What are the key properties of 3-[(dipentylamino)methyl]-4-[[8-(methylamino)-2-oxo-1H-1,6-naphthyridine-3-carbonyl]amino]benzoic acid?
3-[(dipentylamino)methyl]-4-[[8-(methylamino)-2-oxo-1H-1,6-naphthyridine-3-carbonyl]amino]benzoic acid has a molecular weight of 507.64 g/mol, XLogP of 5.10, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dipentylamino)methyl]-4-[[8-(methylamino)-2-oxo-1H-1,6-naphthyridine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 146313865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).