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

C17H25N3O5 — CID 162895628

IUPAC(3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
SMILESN[C@H](CCC1=CN2[C@H](CCC[C@@H]2O)[C@H]2CC[C@H](C(=O)O)N=C12)C(=O)O
InChIInChI=1S/C17H25N3O5/c18-11(16(22)23)6-4-9-8-20-13(2-1-3-14(20)21)10-5-7-12(17(24)25)19-15(9)10/h8,10-14,21H,1-7,18H2,(H,22,23)(H,24,25)/t10-,11-,12-,13-,14+/m1/s1
InChIKeyQZIKSFZYBSPTFJ-KSTCHIGDSA-N
MW351.40 g/mol
LogP0.55
Rot. Bonds5

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

(3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid (PubChem CID 162895628) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
PubChem CID162895628
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
SMILESN[C@H](CCC1=CN2[C@H](CCC[C@@H]2O)[C@H]2CC[C@H](C(=O)O)N=C12)C(=O)O
InChIInChI=1S/C17H25N3O5/c18-11(16(22)23)6-4-9-8-20-13(2-1-3-14(20)21)10-5-7-12(17(24)25)19-15(9)10/h8,10-14,21H,1-7,18H2,(H,22,23)(H,24,25)/t10-,11-,12-,13-,14+/m1/s1
InChIKeyQZIKSFZYBSPTFJ-KSTCHIGDSA-N
XLogP0.55
TPSA136.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid?
The IUPAC name of (3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid (CID 162895628) is (3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-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 (3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid?
The canonical SMILES for (3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid is N[C@H](CCC1=CN2[C@H](CCC[C@@H]2O)[C@H]2CC[C@H](C(=O)O)N=C12)C(=O)O.
What is the InChIKey of (3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid?
The InChIKey is QZIKSFZYBSPTFJ-KSTCHIGDSA-N. The full InChI is InChI=1S/C17H25N3O5/c18-11(16(22)23)6-4-9-8-20-13(2-1-3-14(20)21)10-5-7-12(17(24)25)19-15(9)10/h8,10-14,21H,1-7,18H2,(H,22,23)(H,24,25)/t10-,11-,12-,13-,14+/m1/s1.
What are the key properties of (3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-2,3,8,9,10,11,11a,11b-octahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid?
(3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-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 351.40 g/mol, XLogP of 0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,11aR,11bR)-5-[(3R)-3-amino-3-carboxypropyl]-8-hydroxy-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 162895628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).