12-[(3S)-3-methanidylpentan-2-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;niobium(2+)

C14H16N4Nb — CID 156847096

IUPAC12-[(3S)-3-methanidylpentan-2-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;niobium(2+)
SMILES[CH2-]C(c1cnc2cnc3[nH]ccc3n12)[C@@H]([CH2-])CC.[Nb+2]
InChIInChI=1S/C14H16N4.Nb/c1-4-9(2)10(3)12-7-16-13-8-17-14-11(18(12)13)5-6-15-14;/h5-10,15H,2-4H2,1H3;/q-2;+2/t9-,10?;/m0./s1
InChIKeyAQOPMHJYIIIHRA-KKFCBZOWSA-N
MW333.22 g/mol
LogP2.99
Rot. Bonds3

About 12-[(3S)-3-methanidylpentan-2-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;niobium(2+)

12-[(3S)-3-methanidylpentan-2-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;niobium(2+) (PubChem CID 156847096) has the molecular formula C14H16N4Nb and a molecular weight of 333.22 g/mol. Its IUPAC name is 12-[(3S)-3-methanidylpentan-2-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;niobium(2+).

Molecular Properties

Compound Name12-[(3S)-3-methanidylpentan-2-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;niobium(2+)
PubChem CID156847096
Molecular FormulaC14H16N4Nb
Molecular Weight333.22 g/mol
Exact Mass333.04
IUPAC Name12-[(3S)-3-methanidylpentan-2-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;niobium(2+)
SMILES[CH2-]C(c1cnc2cnc3[nH]ccc3n12)[C@@H]([CH2-])CC.[Nb+2]
InChIInChI=1S/C14H16N4.Nb/c1-4-9(2)10(3)12-7-16-13-8-17-14-11(18(12)13)5-6-15-14;/h5-10,15H,2-4H2,1H3;/q-2;+2/t9-,10?;/m0./s1
InChIKeyAQOPMHJYIIIHRA-KKFCBZOWSA-N
XLogP2.99
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-[(3S)-3-methanidylpentan-2-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;niobium(2+) with MolForge

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Related Compounds

12-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58010292
N-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine
CID 152956826
12-[(3R)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 129054119
12-(4-ethyl-1-methylpyrrolidin-3-yl)-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 129131151
12-[(1S,2R)-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 129131266
(3S,5R)-5-ethyl-1-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine
CID 58557188
cis-(1S,3R)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine
CID 58557534
piperidin-1-yl(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)methanone
CID 58558107
[4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]methanamine
CID 58557594
1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9-tetraen-12-one
CID 154371562
12-[(3S)-piperidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 67216754
12-[(2S)-3,4-dimethylpent-4-en-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 166967961

Frequently Asked Questions

What is the IUPAC name of 12-[(3S)-3-methanidylpentan-2-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;niobium(2+)?
The IUPAC name of 12-[(3S)-3-methanidylpentan-2-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;niobium(2+) (CID 156847096) is 12-[(3S)-3-methanidylpentan-2-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;niobium(2+).
What is the SMILES notation for 12-[(3S)-3-methanidylpentan-2-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;niobium(2+)?
The canonical SMILES for 12-[(3S)-3-methanidylpentan-2-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;niobium(2+) is [CH2-]C(c1cnc2cnc3[nH]ccc3n12)[C@@H]([CH2-])CC.[Nb+2].
What is the InChIKey of 12-[(3S)-3-methanidylpentan-2-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;niobium(2+)?
The InChIKey is AQOPMHJYIIIHRA-KKFCBZOWSA-N. The full InChI is InChI=1S/C14H16N4.Nb/c1-4-9(2)10(3)12-7-16-13-8-17-14-11(18(12)13)5-6-15-14;/h5-10,15H,2-4H2,1H3;/q-2;+2/t9-,10?;/m0./s1.
What are the key properties of 12-[(3S)-3-methanidylpentan-2-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;niobium(2+)?
12-[(3S)-3-methanidylpentan-2-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;niobium(2+) has a molecular weight of 333.22 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3S)-3-methanidylpentan-2-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;niobium(2+) is sourced from PubChem (CID 156847096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).