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

C36H44N4O6 — CID 72697540

IUPAC[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C36H44N4O6/c1-5-23(3)33(39-36(43)45-22-24-10-8-7-9-11-24)35(42)38-20-32(41)46-34(31-18-26-15-17-40(31)21-25(26)6-2)28-14-16-37-30-13-12-27(44-4)19-29(28)30/h6-14,16,19,23,25-26,31,33-34H,2,5,15,17-18,20-22H2,1,3-4H3,(H,38,42)(H,39,43)/t23-,25-,26-,31-,33-,34+/m0/s1
InChIKeyNSQNQHIKEXSWLG-UXVDIRSHSA-N
MW628.77 g/mol
LogP5.18
Rot. Bonds13

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

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate (PubChem CID 72697540) has the molecular formula C36H44N4O6 and a molecular weight of 628.77 g/mol. Its IUPAC name is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate.

Molecular Properties

Compound Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate
PubChem CID72697540
Molecular FormulaC36H44N4O6
Molecular Weight628.77 g/mol
Exact Mass628.33
IUPAC Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C36H44N4O6/c1-5-23(3)33(39-36(43)45-22-24-10-8-7-9-11-24)35(42)38-20-32(41)46-34(31-18-26-15-17-40(31)21-25(26)6-2)28-14-16-37-30-13-12-27(44-4)19-29(28)30/h6-14,16,19,23,25-26,31,33-34H,2,5,15,17-18,20-22H2,1,3-4H3,(H,38,42)(H,39,43)/t23-,25-,26-,31-,33-,34+/m0/s1
InChIKeyNSQNQHIKEXSWLG-UXVDIRSHSA-N
XLogP5.18
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Quinine Ethylcarbonate
CID 6975516
bis{(1S,2S,4S,5R)-2-[(R)-hydroxy(6-methoxy-4-quinolyl)methyl]-5-vinylquinuclidinium} sulfate dihydrate
CID 139079823
Quinine acetate
CID 266124
Nte-1
CID 91801116
[(5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 5010
2-[4-(6-methoxy-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-quinolin-6-ylacetamide
CID 9981008
5-(6-Methoxyquinolin-4-yl)-3-[1-(3-phenylpropyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 10433657
Phenobarbital mixture with quinidine
CID 64644
Quinetolate
CID 21947
Cinchonan-9-ol, 6'-methoxy-, conjugate diacid, (8alpha,9R)-
CID 6999115
Quinidine barbiturate
CID 53461739
6'-Methoxycinchonan-9-yl 4-tert-butylbenzoate
CID 11839367

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate?
The IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate (CID 72697540) is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate.
What is the SMILES notation for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate?
The canonical SMILES for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CNC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)c1ccnc2ccc(OC)cc12.
What is the InChIKey of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate?
The InChIKey is NSQNQHIKEXSWLG-UXVDIRSHSA-N. The full InChI is InChI=1S/C36H44N4O6/c1-5-23(3)33(39-36(43)45-22-24-10-8-7-9-11-24)35(42)38-20-32(41)46-34(31-18-26-15-17-40(31)21-25(26)6-2)28-14-16-37-30-13-12-27(44-4)19-29(28)30/h6-14,16,19,23,25-26,31,33-34H,2,5,15,17-18,20-22H2,1,3-4H3,(H,38,42)(H,39,43)/t23-,25-,26-,31-,33-,34+/m0/s1.
What are the key properties of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate?
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate has a molecular weight of 628.77 g/mol, XLogP of 5.18, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate is sourced from PubChem (CID 72697540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).