2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-(propylamino)methylidene]propanedinitrile

C27H32N6O — CID 177425850

IUPAC2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-(propylamino)methylidene]propanedinitrile
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(NCCC)=C(C#N)C#N)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H32N6O/c1-4-10-31-27(20(15-28)16-29)32-26(25-13-19-9-12-33(25)17-18(19)5-2)22-8-11-30-24-7-6-21(34-3)14-23(22)24/h5-8,11,14,18-19,25-26,31-32H,2,4,9-10,12-13,17H2,1,3H3/t18-,19-,25-,26-/m0/s1
InChIKeyKIHXQGMQWUCAKE-KBFVSZBXSA-N
MW456.59 g/mol
LogP4.03
Rot. Bonds9

About 2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-(propylamino)methylidene]propanedinitrile

2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-(propylamino)methylidene]propanedinitrile (PubChem CID 177425850) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-(propylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-(propylamino)methylidene]propanedinitrile
PubChem CID177425850
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-(propylamino)methylidene]propanedinitrile
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(NCCC)=C(C#N)C#N)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H32N6O/c1-4-10-31-27(20(15-28)16-29)32-26(25-13-19-9-12-33(25)17-18(19)5-2)22-8-11-30-24-7-6-21(34-3)14-23(22)24/h5-8,11,14,18-19,25-26,31-32H,2,4,9-10,12-13,17H2,1,3H3/t18-,19-,25-,26-/m0/s1
InChIKeyKIHXQGMQWUCAKE-KBFVSZBXSA-N
XLogP4.03
TPSA97.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-(propylamino)methylidene]propanedinitrile with MolForge

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Related Compounds

1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea
CID 101209611
N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide
CID 102256986
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate
CID 23624046
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;dihydrate
CID 23349358
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride;hydrate
CID 51371363
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;trihydrate
CID 68846656
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrate;dihydrochloride
CID 18530348
(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride
CID 122197677
[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;methane;hydrate
CID 66524138
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-(111C)methoxyquinolin-4-yl)methanol
CID 56643420
[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 16759993
(R)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 5484444

Frequently Asked Questions

What is the IUPAC name of 2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-(propylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-(propylamino)methylidene]propanedinitrile (CID 177425850) is 2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-(propylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-(propylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-(propylamino)methylidene]propanedinitrile is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(NCCC)=C(C#N)C#N)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-(propylamino)methylidene]propanedinitrile?
The InChIKey is KIHXQGMQWUCAKE-KBFVSZBXSA-N. The full InChI is InChI=1S/C27H32N6O/c1-4-10-31-27(20(15-28)16-29)32-26(25-13-19-9-12-33(25)17-18(19)5-2)22-8-11-30-24-7-6-21(34-3)14-23(22)24/h5-8,11,14,18-19,25-26,31-32H,2,4,9-10,12-13,17H2,1,3H3/t18-,19-,25-,26-/m0/s1.
What are the key properties of 2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-(propylamino)methylidene]propanedinitrile?
2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-(propylamino)methylidene]propanedinitrile has a molecular weight of 456.59 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]amino]-(propylamino)methylidene]propanedinitrile is sourced from PubChem (CID 177425850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).