(4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine

C15H20N6 — CID 154823989

IUPAC(4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
SMILESc1ccc(-n2nnnc2N2CC[C@@H]3NCCC[C@@H]3C2)cc1
InChIInChI=1S/C15H20N6/c1-2-6-13(7-3-1)21-15(17-18-19-21)20-10-8-14-12(11-20)5-4-9-16-14/h1-3,6-7,12,14,16H,4-5,8-11H2/t12-,14+/m1/s1
InChIKeyKFWYOTOFVPQENK-OCCSQVGLSA-N
MW284.37 g/mol
LogP1.24
Rot. Bonds2

About (4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine

(4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine (PubChem CID 154823989) has the molecular formula C15H20N6 and a molecular weight of 284.37 g/mol. Its IUPAC name is (4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine.

Molecular Properties

Compound Name(4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
PubChem CID154823989
Molecular FormulaC15H20N6
Molecular Weight284.37 g/mol
Exact Mass284.17
IUPAC Name(4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
SMILESc1ccc(-n2nnnc2N2CC[C@@H]3NCCC[C@@H]3C2)cc1
InChIInChI=1S/C15H20N6/c1-2-6-13(7-3-1)21-15(17-18-19-21)20-10-8-14-12(11-20)5-4-9-16-14/h1-3,6-7,12,14,16H,4-5,8-11H2/t12-,14+/m1/s1
InChIKeyKFWYOTOFVPQENK-OCCSQVGLSA-N
XLogP1.24
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine with MolForge

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Related Compounds

1-phenyl-5-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]tetrazole
CID 97262694
1-(1-phenyltetrazol-5-yl)piperidin-3-ol
CID 18074907
N-methyl-1-(1-phenyltetrazol-5-yl)piperidin-3-amine
CID 55084372
2-[1-(1-phenyltetrazol-5-yl)pyrrolidin-3-yl]ethanamine
CID 114802333
1-cyclopropyl-4-(1-phenyltetrazol-5-yl)piperazine
CID 47453668
4-benzyl-1-(1-phenyltetrazol-5-yl)piperidine
CID 705853
(4aS,7aS)-6-(1-phenylpiperidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 106820720
(4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683737
3-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,2,4-benzotriazine
CID 103204630
2-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]quinoxaline
CID 166266864
4-[1-(4-phenylphenyl)tetrazol-5-yl]piperazine-2-carboxylic acid
CID 56869060
(1R,4R)-2-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octane
CID 59511206

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine?
The IUPAC name of (4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine (CID 154823989) is (4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine.
What is the SMILES notation for (4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine?
The canonical SMILES for (4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine is c1ccc(-n2nnnc2N2CC[C@@H]3NCCC[C@@H]3C2)cc1.
What is the InChIKey of (4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine?
The InChIKey is KFWYOTOFVPQENK-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H20N6/c1-2-6-13(7-3-1)21-15(17-18-19-21)20-10-8-14-12(11-20)5-4-9-16-14/h1-3,6-7,12,14,16H,4-5,8-11H2/t12-,14+/m1/s1.
What are the key properties of (4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine?
(4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine has a molecular weight of 284.37 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-(1-phenyltetrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine is sourced from PubChem (CID 154823989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).