(4aS,8aR)-6-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

C17H25N5O3 — CID 56916776

IUPAC(4aS,8aR)-6-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(O)[C@]12CCCN[C@@H]1CCN(c1cc(N3CCOCC3)ncn1)C2
InChIInChI=1S/C17H25N5O3/c23-16(24)17-3-1-4-18-13(17)2-5-22(11-17)15-10-14(19-12-20-15)21-6-8-25-9-7-21/h10,12-13,18H,1-9,11H2,(H,23,24)/t13-,17+/m1/s1
InChIKeyMABIKRUJONOHOB-DYVFJYSZSA-N
MW347.42 g/mol
LogP0.35
Rot. Bonds3

About (4aS,8aR)-6-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

(4aS,8aR)-6-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56916776) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is (4aS,8aR)-6-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-6-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56916776
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name(4aS,8aR)-6-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(O)[C@]12CCCN[C@@H]1CCN(c1cc(N3CCOCC3)ncn1)C2
InChIInChI=1S/C17H25N5O3/c23-16(24)17-3-1-4-18-13(17)2-5-22(11-17)15-10-14(19-12-20-15)21-6-8-25-9-7-21/h10,12-13,18H,1-9,11H2,(H,23,24)/t13-,17+/m1/s1
InChIKeyMABIKRUJONOHOB-DYVFJYSZSA-N
XLogP0.35
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aS,8aR)-6-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-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 (4aS,8aR)-6-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-6-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (CID 56916776) is (4aS,8aR)-6-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-6-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-6-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is O=C(O)[C@]12CCCN[C@@H]1CCN(c1cc(N3CCOCC3)ncn1)C2.
What is the InChIKey of (4aS,8aR)-6-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is MABIKRUJONOHOB-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H25N5O3/c23-16(24)17-3-1-4-18-13(17)2-5-22(11-17)15-10-14(19-12-20-15)21-6-8-25-9-7-21/h10,12-13,18H,1-9,11H2,(H,23,24)/t13-,17+/m1/s1.
What are the key properties of (4aS,8aR)-6-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56916776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).