6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-(propan-2-ylamino)-1,5-naphthyridine-3-carboxylic acid

C15H17N5O2 — CID 155781943

IUPAC6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-(propan-2-ylamino)-1,5-naphthyridine-3-carboxylic acid
SMILES[H]/N=C/C(=C\N)c1ccc2ncc(C(=O)O)c(NC(C)C)c2n1
InChIInChI=1S/C15H17N5O2/c1-8(2)19-13-10(15(21)22)7-18-12-4-3-11(20-14(12)13)9(5-16)6-17/h3-8,16H,17H2,1-2H3,(H,18,19)(H,21,22)/b9-6+,16-5+
InChIKeyOBKKQYURNLPSMG-WRQRBLINSA-N
MW299.33 g/mol
LogP2.10
Rot. Bonds5

About 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-(propan-2-ylamino)-1,5-naphthyridine-3-carboxylic acid

6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-(propan-2-ylamino)-1,5-naphthyridine-3-carboxylic acid (PubChem CID 155781943) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-(propan-2-ylamino)-1,5-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-(propan-2-ylamino)-1,5-naphthyridine-3-carboxylic acid
PubChem CID155781943
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-(propan-2-ylamino)-1,5-naphthyridine-3-carboxylic acid
SMILES[H]/N=C/C(=C\N)c1ccc2ncc(C(=O)O)c(NC(C)C)c2n1
InChIInChI=1S/C15H17N5O2/c1-8(2)19-13-10(15(21)22)7-18-12-4-3-11(20-14(12)13)9(5-16)6-17/h3-8,16H,17H2,1-2H3,(H,18,19)(H,21,22)/b9-6+,16-5+
InChIKeyOBKKQYURNLPSMG-WRQRBLINSA-N
XLogP2.10
TPSA124.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-(propan-2-ylamino)-1,5-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-(propan-2-ylamino)-1,5-naphthyridine-3-carboxylic acid (CID 155781943) is 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-(propan-2-ylamino)-1,5-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-(propan-2-ylamino)-1,5-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-(propan-2-ylamino)-1,5-naphthyridine-3-carboxylic acid is [H]/N=C/C(=C\N)c1ccc2ncc(C(=O)O)c(NC(C)C)c2n1.
What is the InChIKey of 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-(propan-2-ylamino)-1,5-naphthyridine-3-carboxylic acid?
The InChIKey is OBKKQYURNLPSMG-WRQRBLINSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-8(2)19-13-10(15(21)22)7-18-12-4-3-11(20-14(12)13)9(5-16)6-17/h3-8,16H,17H2,1-2H3,(H,18,19)(H,21,22)/b9-6+,16-5+.
What are the key properties of 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-(propan-2-ylamino)-1,5-naphthyridine-3-carboxylic acid?
6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-(propan-2-ylamino)-1,5-naphthyridine-3-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-amino-3-iminoprop-1-en-2-yl]-4-(propan-2-ylamino)-1,5-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 155781943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).