4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile

C18H21N5O2 — CID 7306477

IUPAC4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(NC[C@@H]2CCC[C@@H]3CCCCN32)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C18H21N5O2/c19-10-13-8-17(18(23(24)25)9-14(13)11-20)21-12-16-6-3-5-15-4-1-2-7-22(15)16/h8-9,15-16,21H,1-7,12H2/t15-,16-/m0/s1
InChIKeyTWZKYQDKKNQNIW-HOTGVXAUSA-N
MW339.40 g/mol
LogP3.16
Rot. Bonds4

About 4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile

4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile (PubChem CID 7306477) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile
PubChem CID7306477
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(NC[C@@H]2CCC[C@@H]3CCCCN32)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C18H21N5O2/c19-10-13-8-17(18(23(24)25)9-14(13)11-20)21-12-16-6-3-5-15-4-1-2-7-22(15)16/h8-9,15-16,21H,1-7,12H2/t15-,16-/m0/s1
InChIKeyTWZKYQDKKNQNIW-HOTGVXAUSA-N
XLogP3.16
TPSA105.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile (CID 7306477) is 4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile is N#Cc1cc(NC[C@@H]2CCC[C@@H]3CCCCN32)c([N+](=O)[O-])cc1C#N.
What is the InChIKey of 4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile?
The InChIKey is TWZKYQDKKNQNIW-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H21N5O2/c19-10-13-8-17(18(23(24)25)9-14(13)11-20)21-12-16-6-3-5-15-4-1-2-7-22(15)16/h8-9,15-16,21H,1-7,12H2/t15-,16-/m0/s1.
What are the key properties of 4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile?
4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile has a molecular weight of 339.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methylamino]-5-nitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 7306477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).