[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone

C11H17N5O — CID 102727645

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone
SMILESO=C(c1nn[nH]n1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H17N5O/c17-11(10-12-14-15-13-10)16-7-3-5-8-4-1-2-6-9(8)16/h8-9H,1-7H2,(H,12,13,14,15)/t8-,9-/m1/s1
InChIKeyIRQHLMJFVIEANR-RKDXNWHRSA-N
MW235.29 g/mol
LogP0.99
Rot. Bonds1

About [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone (PubChem CID 102727645) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone
PubChem CID102727645
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone
SMILESO=C(c1nn[nH]n1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H17N5O/c17-11(10-12-14-15-13-10)16-7-3-5-8-4-1-2-6-9(8)16/h8-9H,1-7H2,(H,12,13,14,15)/t8-,9-/m1/s1
InChIKeyIRQHLMJFVIEANR-RKDXNWHRSA-N
XLogP0.99
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-propyl-1H-1,2,4-triazol-3-yl)methanone
CID 82750167
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-1H-pyrazol-5-yl)methanone
CID 64524820
3-azabicyclo[3.1.0]hexan-3-yl(2H-tetrazol-5-yl)methanone
CID 130935332
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
N,N-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 115575763
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 56582638
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(6-chloropyridazin-3-yl)methanone
CID 60859361
(2-cyclopentylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
CID 61072247
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 51939239

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone (CID 102727645) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone is O=C(c1nn[nH]n1)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone?
The InChIKey is IRQHLMJFVIEANR-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H17N5O/c17-11(10-12-14-15-13-10)16-7-3-5-8-4-1-2-6-9(8)16/h8-9H,1-7H2,(H,12,13,14,15)/t8-,9-/m1/s1.
What are the key properties of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone has a molecular weight of 235.29 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2H-tetrazol-5-yl)methanone is sourced from PubChem (CID 102727645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).