8-[[(2S)-1-aminopropan-2-yl]-(3-hydroxypropyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C16H21N5O2 — CID 146641182

IUPAC8-[[(2S)-1-aminopropan-2-yl]-(3-hydroxypropyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESC[C@@H](CN)N(CCCO)c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C16H21N5O2/c1-11(9-17)21(6-3-7-22)14-8-15(23)20(2)13-5-4-12(10-18)19-16(13)14/h4-5,8,11,22H,3,6-7,9,17H2,1-2H3/t11-/m0/s1
InChIKeyXJVZXEXSMGFBCT-NSHDSACASA-N
MW315.38 g/mol
LogP0.34
Rot. Bonds6

About 8-[[(2S)-1-aminopropan-2-yl]-(3-hydroxypropyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[[(2S)-1-aminopropan-2-yl]-(3-hydroxypropyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 146641182) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 8-[[(2S)-1-aminopropan-2-yl]-(3-hydroxypropyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[[(2S)-1-aminopropan-2-yl]-(3-hydroxypropyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID146641182
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name8-[[(2S)-1-aminopropan-2-yl]-(3-hydroxypropyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESC[C@@H](CN)N(CCCO)c1cc(=O)n(C)c2ccc(C#N)nc12
InChIInChI=1S/C16H21N5O2/c1-11(9-17)21(6-3-7-22)14-8-15(23)20(2)13-5-4-12(10-18)19-16(13)14/h4-5,8,11,22H,3,6-7,9,17H2,1-2H3/t11-/m0/s1
InChIKeyXJVZXEXSMGFBCT-NSHDSACASA-N
XLogP0.34
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[(2S)-1-aminopropan-2-yl]-(3-hydroxypropyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[[(2S)-1-aminopropan-2-yl]-(3-hydroxypropyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 146641182) is 8-[[(2S)-1-aminopropan-2-yl]-(3-hydroxypropyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[[(2S)-1-aminopropan-2-yl]-(3-hydroxypropyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[[(2S)-1-aminopropan-2-yl]-(3-hydroxypropyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is C[C@@H](CN)N(CCCO)c1cc(=O)n(C)c2ccc(C#N)nc12.
What is the InChIKey of 8-[[(2S)-1-aminopropan-2-yl]-(3-hydroxypropyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is XJVZXEXSMGFBCT-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N5O2/c1-11(9-17)21(6-3-7-22)14-8-15(23)20(2)13-5-4-12(10-18)19-16(13)14/h4-5,8,11,22H,3,6-7,9,17H2,1-2H3/t11-/m0/s1.
What are the key properties of 8-[[(2S)-1-aminopropan-2-yl]-(3-hydroxypropyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[[(2S)-1-aminopropan-2-yl]-(3-hydroxypropyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 315.38 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2S)-1-aminopropan-2-yl]-(3-hydroxypropyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 146641182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).