11-(5-amino-5-carboxypentyl)-5-(3-amino-3-carboxypropyl)-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid

C23H36N4O6 — CID 45274236

IUPAC11-(5-amino-5-carboxypentyl)-5-(3-amino-3-carboxypropyl)-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
SMILESNC(CCCCC1CCCN2C=C(CCC(N)C(=O)O)C3=NC(C(=O)O)CCC3C12)C(=O)O
InChIInChI=1S/C23H36N4O6/c24-16(21(28)29)6-2-1-4-13-5-3-11-27-12-14(7-9-17(25)22(30)31)19-15(20(13)27)8-10-18(26-19)23(32)33/h12-13,15-18,20H,1-11,24-25H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeySUDIIYLFGMHHIR-UHFFFAOYSA-N
MW464.56 g/mol
LogP1.43
Rot. Bonds11

About 11-(5-amino-5-carboxypentyl)-5-(3-amino-3-carboxypropyl)-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid

11-(5-amino-5-carboxypentyl)-5-(3-amino-3-carboxypropyl)-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid (PubChem CID 45274236) has the molecular formula C23H36N4O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is 11-(5-amino-5-carboxypentyl)-5-(3-amino-3-carboxypropyl)-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name11-(5-amino-5-carboxypentyl)-5-(3-amino-3-carboxypropyl)-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
PubChem CID45274236
Molecular FormulaC23H36N4O6
Molecular Weight464.56 g/mol
Exact Mass464.26
IUPAC Name11-(5-amino-5-carboxypentyl)-5-(3-amino-3-carboxypropyl)-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
SMILESNC(CCCCC1CCCN2C=C(CCC(N)C(=O)O)C3=NC(C(=O)O)CCC3C12)C(=O)O
InChIInChI=1S/C23H36N4O6/c24-16(21(28)29)6-2-1-4-13-5-3-11-27-12-14(7-9-17(25)22(30)31)19-15(20(13)27)8-10-18(26-19)23(32)33/h12-13,15-18,20H,1-11,24-25H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeySUDIIYLFGMHHIR-UHFFFAOYSA-N
XLogP1.43
TPSA179.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-(5-amino-5-carboxypentyl)-5-(3-amino-3-carboxypropyl)-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(5-amino-5-carboxypentyl)-5-(3-amino-3-carboxypropyl)-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid?
The IUPAC name of 11-(5-amino-5-carboxypentyl)-5-(3-amino-3-carboxypropyl)-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid (CID 45274236) is 11-(5-amino-5-carboxypentyl)-5-(3-amino-3-carboxypropyl)-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid.
What is the SMILES notation for 11-(5-amino-5-carboxypentyl)-5-(3-amino-3-carboxypropyl)-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid?
The canonical SMILES for 11-(5-amino-5-carboxypentyl)-5-(3-amino-3-carboxypropyl)-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid is NC(CCCCC1CCCN2C=C(CCC(N)C(=O)O)C3=NC(C(=O)O)CCC3C12)C(=O)O.
What is the InChIKey of 11-(5-amino-5-carboxypentyl)-5-(3-amino-3-carboxypropyl)-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid?
The InChIKey is SUDIIYLFGMHHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O6/c24-16(21(28)29)6-2-1-4-13-5-3-11-27-12-14(7-9-17(25)22(30)31)19-15(20(13)27)8-10-18(26-19)23(32)33/h12-13,15-18,20H,1-11,24-25H2,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 11-(5-amino-5-carboxypentyl)-5-(3-amino-3-carboxypropyl)-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid?
11-(5-amino-5-carboxypentyl)-5-(3-amino-3-carboxypropyl)-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid has a molecular weight of 464.56 g/mol, XLogP of 1.43, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5-amino-5-carboxypentyl)-5-(3-amino-3-carboxypropyl)-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 45274236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).