CID 59658494

C25H34N2O3S — CID 59658494

IUPAC—
SMILES[CH]S(O)(O[C@H](c1ccnc2ccc(OC)cc12)C1CC2CCN1CC2C=C)C(C)(C)C
InChIInChI=1S/C25H34N2O3S/c1-7-17-16-27-13-11-18(17)14-23(27)24(30-31(6,28)25(2,3)4)20-10-12-26-22-9-8-19(29-5)15-21(20)22/h6-10,12,15,17-18,23-24,28H,1,11,13-14,16H2,2-5H3/t17?,18?,23?,24-/m1/s1
InChIKeyXVOOUPKHBASSAA-NVTLTSMNSA-N
MW442.63 g/mol
LogP5.86
Rot. Bonds6

About CID 59658494

CID 59658494 (PubChem CID 59658494) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol.

Molecular Properties

Compound NameCID 59658494
PubChem CID59658494
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name—
SMILES[CH]S(O)(O[C@H](c1ccnc2ccc(OC)cc12)C1CC2CCN1CC2C=C)C(C)(C)C
InChIInChI=1S/C25H34N2O3S/c1-7-17-16-27-13-11-18(17)14-23(27)24(30-31(6,28)25(2,3)4)20-10-12-26-22-9-8-19(29-5)15-21(20)22/h6-10,12,15,17-18,23-24,28H,1,11,13-14,16H2,2-5H3/t17?,18?,23?,24-/m1/s1
InChIKeyXVOOUPKHBASSAA-NVTLTSMNSA-N
XLogP5.86
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydroiodide
CID 69334291
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] sulfamate
CID 165359439
(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
azane;(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;hydroiodide
CID 70562797
bis((S)-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 175744728
tetrakis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 173156677
bis((5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 23424040
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate
CID 23624046
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrobromide
CID 71719620
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;dihydrate
CID 23349358

Frequently Asked Questions

What is the IUPAC name of CID 59658494?
The IUPAC name of CID 59658494 (CID 59658494) is not available.
What is the SMILES notation for CID 59658494?
The canonical SMILES for CID 59658494 is [CH]S(O)(O[C@H](c1ccnc2ccc(OC)cc12)C1CC2CCN1CC2C=C)C(C)(C)C.
What is the InChIKey of CID 59658494?
The InChIKey is XVOOUPKHBASSAA-NVTLTSMNSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-7-17-16-27-13-11-18(17)14-23(27)24(30-31(6,28)25(2,3)4)20-10-12-26-22-9-8-19(29-5)15-21(20)22/h6-10,12,15,17-18,23-24,28H,1,11,13-14,16H2,2-5H3/t17?,18?,23?,24-/m1/s1.
What are the key properties of CID 59658494?
CID 59658494 has a molecular weight of 442.63 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59658494 is sourced from PubChem (CID 59658494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).