1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea

C24H32N4O2 — CID 101209611

IUPAC1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=O)NCCC)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C24H32N4O2/c1-4-10-26-24(29)27-23(22-13-17-9-12-28(22)15-16(17)5-2)19-8-11-25-21-7-6-18(30-3)14-20(19)21/h5-8,11,14,16-17,22-23H,2,4,9-10,12-13,15H2,1,3H3,(H2,26,27,29)/t16-,17-,22-,23+/m0/s1
InChIKeyVCMZXZZHTGXCLM-BSWISCRUSA-N
MW408.55 g/mol
LogP3.89
Rot. Bonds7

About 1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea

1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea (PubChem CID 101209611) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea.

Molecular Properties

Compound Name1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea
PubChem CID101209611
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=O)NCCC)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C24H32N4O2/c1-4-10-26-24(29)27-23(22-13-17-9-12-28(22)15-16(17)5-2)19-8-11-25-21-7-6-18(30-3)14-20(19)21/h5-8,11,14,16-17,22-23H,2,4,9-10,12-13,15H2,1,3H3,(H2,26,27,29)/t16-,17-,22-,23+/m0/s1
InChIKeyVCMZXZZHTGXCLM-BSWISCRUSA-N
XLogP3.89
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea with MolForge

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Related Compounds

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
N-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]benzamide
CID 102256986
N-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide
CID 132942333
5-bromo-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]pyridine-2-carboxamide
CID 163297584
(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
diethyl carbonate;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 67534948
[(S)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] propanoate
CID 6547970
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-prop-2-enylcarbamate
CID 54428215
(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;phosphoric acid
CID 126596412
(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;urea
CID 121331703

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea?
The IUPAC name of 1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea (CID 101209611) is 1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea.
What is the SMILES notation for 1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea?
The canonical SMILES for 1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=O)NCCC)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea?
The InChIKey is VCMZXZZHTGXCLM-BSWISCRUSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-4-10-26-24(29)27-23(22-13-17-9-12-28(22)15-16(17)5-2)19-8-11-25-21-7-6-18(30-3)14-20(19)21/h5-8,11,14,16-17,22-23H,2,4,9-10,12-13,15H2,1,3H3,(H2,26,27,29)/t16-,17-,22-,23+/m0/s1.
What are the key properties of 1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea?
1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea has a molecular weight of 408.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3-propylurea is sourced from PubChem (CID 101209611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).