(Z)-N'-[(3aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-imino-4-quinolin-6-ylbut-2-enimidamide

C26H33N5O — CID 138578681

IUPAC(Z)-N'-[(3aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-imino-4-quinolin-6-ylbut-2-enimidamide
SMILES[H]/N=C(/C=C\C(N)=N\C1CC2CN(CC3CCOCC3)C[C@@H]2C1)c1ccc2ncccc2c1
InChIInChI=1S/C26H33N5O/c27-24(19-3-5-25-20(12-19)2-1-9-29-25)4-6-26(28)30-23-13-21-16-31(17-22(21)14-23)15-18-7-10-32-11-8-18/h1-6,9,12,18,21-23,27H,7-8,10-11,13-17H2,(H2,28,30)/b6-4-,27-24-/t21-,22?,23?/m0/s1
InChIKeyARSIYTKVLZZADG-OMYUNEMISA-N
MW431.58 g/mol
LogP3.65
Rot. Bonds6

About (Z)-N'-[(3aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-imino-4-quinolin-6-ylbut-2-enimidamide

(Z)-N'-[(3aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-imino-4-quinolin-6-ylbut-2-enimidamide (PubChem CID 138578681) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is (Z)-N'-[(3aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-imino-4-quinolin-6-ylbut-2-enimidamide.

Molecular Properties

Compound Name(Z)-N'-[(3aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-imino-4-quinolin-6-ylbut-2-enimidamide
PubChem CID138578681
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name(Z)-N'-[(3aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-imino-4-quinolin-6-ylbut-2-enimidamide
SMILES[H]/N=C(/C=C\C(N)=N\C1CC2CN(CC3CCOCC3)C[C@@H]2C1)c1ccc2ncccc2c1
InChIInChI=1S/C26H33N5O/c27-24(19-3-5-25-20(12-19)2-1-9-29-25)4-6-26(28)30-23-13-21-16-31(17-22(21)14-23)15-18-7-10-32-11-8-18/h1-6,9,12,18,21-23,27H,7-8,10-11,13-17H2,(H2,28,30)/b6-4-,27-24-/t21-,22?,23?/m0/s1
InChIKeyARSIYTKVLZZADG-OMYUNEMISA-N
XLogP3.65
TPSA87.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (Z)-N'-[(3aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-imino-4-quinolin-6-ylbut-2-enimidamide with MolForge

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Related Compounds

2-(oxolan-3-yl)-1-quinolin-6-ylethanone
CID 103986220
(Z)-N-(1-amino-2-quinolin-6-ylethylidene)-4-(3,5-difluorophenyl)-4-iminobut-2-enimidamide
CID 143662439
2-(oxolan-3-yl)-1-quinolin-6-ylethanamine
CID 103986818
(Z)-N-(1-amino-2-quinolin-6-ylethylidene)-4-(3-formylphenyl)-4-iminobut-2-enimidamide;N-methylmethanamine
CID 143662692
N'-hydroxyquinoline-6-carboximidamide
CID 59214181
N-amino-N'-cyclohexylquinoline-6-carboximidamide
CID 62875588
[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid
CID 155855833
prop-2-enyl 2-oxo-2-quinolin-6-ylacetate
CID 68561786
[(3R)-3-aminopyrrolidin-1-yl]-quinolin-6-ylmethanone;dihydrochloride
CID 119412655
4-[6-[[(3aS)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]amino]pyridazin-3-yl]-3-fluorobenzamide
CID 165403968
N-hydroxyquinoline-6-carboximidoyl chloride
CID 123379056
N'-hydroxy-4-(quinolin-6-ylmethyl)morpholine-2-carboximidamide
CID 79670544

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[(3aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-imino-4-quinolin-6-ylbut-2-enimidamide?
The IUPAC name of (Z)-N'-[(3aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-imino-4-quinolin-6-ylbut-2-enimidamide (CID 138578681) is (Z)-N'-[(3aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-imino-4-quinolin-6-ylbut-2-enimidamide.
What is the SMILES notation for (Z)-N'-[(3aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-imino-4-quinolin-6-ylbut-2-enimidamide?
The canonical SMILES for (Z)-N'-[(3aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-imino-4-quinolin-6-ylbut-2-enimidamide is [H]/N=C(/C=C\C(N)=N\C1CC2CN(CC3CCOCC3)C[C@@H]2C1)c1ccc2ncccc2c1.
What is the InChIKey of (Z)-N'-[(3aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-imino-4-quinolin-6-ylbut-2-enimidamide?
The InChIKey is ARSIYTKVLZZADG-OMYUNEMISA-N. The full InChI is InChI=1S/C26H33N5O/c27-24(19-3-5-25-20(12-19)2-1-9-29-25)4-6-26(28)30-23-13-21-16-31(17-22(21)14-23)15-18-7-10-32-11-8-18/h1-6,9,12,18,21-23,27H,7-8,10-11,13-17H2,(H2,28,30)/b6-4-,27-24-/t21-,22?,23?/m0/s1.
What are the key properties of (Z)-N'-[(3aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-imino-4-quinolin-6-ylbut-2-enimidamide?
(Z)-N'-[(3aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-imino-4-quinolin-6-ylbut-2-enimidamide has a molecular weight of 431.58 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[(3aR)-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-imino-4-quinolin-6-ylbut-2-enimidamide is sourced from PubChem (CID 138578681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).